1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol

C55H68Cl3F6N9O10 — CID 158861107

IUPAC1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol
SMILESNCC1(O)CCC(F)(F)CC1.O=C(NCC1(O)CCC(F)(F)CC1)c1c[nH]c2nccc(Cl)c12.O=C(NCC1(O)CCC(F)(F)CC1)c1cn(CC2CCCO2)c2nccc(Cl)c12.O=C(O)c1c[nH]c2nccc(Cl)c12.OCC1CCCO1
InChIInChI=1S/C20H24ClF2N3O3.C15H16ClF2N3O2.C8H5ClN2O2.C7H13F2NO.C5H10O2/c21-15-3-8-24-17-16(15)14(11-26(17)10-13-2-1-9-29-13)18(27)25-12-19(28)4-6-20(22,23)7-5-19;16-10-1-6-19-12-11(10)9(7-20-12)13(22)21-8-14(23)2-4-15(17,18)5-3-14;9-5-1-2-10-7-6(5)4(3-11-7)8(12)13;8-7(9)3-1-6(11,5-10)2-4-7;6-4-5-2-1-3-7-5/h3,8,11,13,28H,1-2,4-7,9-10,12H2,(H,25,27);1,6-7,23H,2-5,8H2,(H,19,20)(H,21,22);1-3H,(H,10,11)(H,12,13);11H,1-5,10H2;5-6H,1-4H2
InChIKeyJAQXHMZINIMUCA-UHFFFAOYSA-N
MW1235.55 g/mol
LogP9.38
Rot. Bonds11

About 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol

1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol (PubChem CID 158861107) has the molecular formula C55H68Cl3F6N9O10 and a molecular weight of 1235.55 g/mol. Its IUPAC name is 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol.

Molecular Properties

Compound Name1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol
PubChem CID158861107
Molecular FormulaC55H68Cl3F6N9O10
Molecular Weight1235.55 g/mol
Exact Mass1233.41
IUPAC Name1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol
SMILESNCC1(O)CCC(F)(F)CC1.O=C(NCC1(O)CCC(F)(F)CC1)c1c[nH]c2nccc(Cl)c12.O=C(NCC1(O)CCC(F)(F)CC1)c1cn(CC2CCCO2)c2nccc(Cl)c12.O=C(O)c1c[nH]c2nccc(Cl)c12.OCC1CCCO1
InChIInChI=1S/C20H24ClF2N3O3.C15H16ClF2N3O2.C8H5ClN2O2.C7H13F2NO.C5H10O2/c21-15-3-8-24-17-16(15)14(11-26(17)10-13-2-1-9-29-13)18(27)25-12-19(28)4-6-20(22,23)7-5-19;16-10-1-6-19-12-11(10)9(7-20-12)13(22)21-8-14(23)2-4-15(17,18)5-3-14;9-5-1-2-10-7-6(5)4(3-11-7)8(12)13;8-7(9)3-1-6(11,5-10)2-4-7;6-4-5-2-1-3-7-5/h3,8,11,13,28H,1-2,4-7,9-10,12H2,(H,25,27);1,6-7,23H,2-5,8H2,(H,19,20)(H,21,22);1-3H,(H,10,11)(H,12,13);11H,1-5,10H2;5-6H,1-4H2
InChIKeyJAQXHMZINIMUCA-UHFFFAOYSA-N
XLogP9.38
TPSA296.08 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001235.55
LogP ≤ 59.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol with MolForge

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Related Compounds

4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
CID 121393434
4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide
CID 121393457
4-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
CID 121393420
4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid
CID 121393283
N-(1-adamantylmethyl)-4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 91479584
4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
CID 121393322
1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane
CID 145106764
4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide
CID 121393263
4-chloro-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 81225863
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-methyloxolan-3-yl)methanone
CID 113326150
2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid
CID 115512759
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-cyclopropylmethanone
CID 115512742

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol?
The IUPAC name of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol (CID 158861107) is 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol.
What is the SMILES notation for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol?
The canonical SMILES for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol is NCC1(O)CCC(F)(F)CC1.O=C(NCC1(O)CCC(F)(F)CC1)c1c[nH]c2nccc(Cl)c12.O=C(NCC1(O)CCC(F)(F)CC1)c1cn(CC2CCCO2)c2nccc(Cl)c12.O=C(O)c1c[nH]c2nccc(Cl)c12.OCC1CCCO1.
What is the InChIKey of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol?
The InChIKey is JAQXHMZINIMUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N3O3.C15H16ClF2N3O2.C8H5ClN2O2.C7H13F2NO.C5H10O2/c21-15-3-8-24-17-16(15)14(11-26(17)10-13-2-1-9-29-13)18(27)25-12-19(28)4-6-20(22,23)7-5-19;16-10-1-6-19-12-11(10)9(7-20-12)13(22)21-8-14(23)2-4-15(17,18)5-3-14;9-5-1-2-10-7-6(5)4(3-11-7)8(12)13;8-7(9)3-1-6(11,5-10)2-4-7;6-4-5-2-1-3-7-5/h3,8,11,13,28H,1-2,4-7,9-10,12H2,(H,25,27);1,6-7,23H,2-5,8H2,(H,19,20)(H,21,22);1-3H,(H,10,11)(H,12,13);11H,1-5,10H2;5-6H,1-4H2.
What are the key properties of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol?
1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol has a molecular weight of 1235.55 g/mol, XLogP of 9.38, 11 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;oxolan-2-ylmethanol is sourced from PubChem (CID 158861107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).