(2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C26H25ClN4O3 — CID 170669769

IUPAC(2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1ccc(Oc2cccnc2)cc1Cl)c1c[nH]c2nccc(NC3CCC(CO)CC3)c12
InChIInChI=1S/C26H25ClN4O3/c27-22-12-18(34-19-2-1-10-28-13-19)7-8-20(22)25(33)21-14-30-26-24(21)23(9-11-29-26)31-17-5-3-16(15-32)4-6-17/h1-2,7-14,16-17,32H,3-6,15H2,(H2,29,30,31)
InChIKeyGVMKXQLZURUTES-UHFFFAOYSA-N
MW476.96 g/mol
LogP5.60
Rot. Bonds7

About (2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 170669769) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is (2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID170669769
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC Name(2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1ccc(Oc2cccnc2)cc1Cl)c1c[nH]c2nccc(NC3CCC(CO)CC3)c12
InChIInChI=1S/C26H25ClN4O3/c27-22-12-18(34-19-2-1-10-28-13-19)7-8-20(22)25(33)21-14-30-26-24(21)23(9-11-29-26)31-17-5-3-16(15-32)4-6-17/h1-2,7-14,16-17,32H,3-6,15H2,(H2,29,30,31)
InChIKeyGVMKXQLZURUTES-UHFFFAOYSA-N
XLogP5.60
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone with MolForge

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Related Compounds

(2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 156697870
[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 170669786
(2-chloro-4-phenoxyphenyl)-[4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669826
4-[[3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxamide
CID 170669843
[2-chloro-4-(3-fluorophenoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 164830368
(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 164830363
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283140
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone
CID 155367080
3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 164830377
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone
CID 170669790
3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
CID 175130551

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 170669769) is (2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1ccc(Oc2cccnc2)cc1Cl)c1c[nH]c2nccc(NC3CCC(CO)CC3)c12.
What is the InChIKey of (2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is GVMKXQLZURUTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c27-22-12-18(34-19-2-1-10-28-13-19)7-8-20(22)25(33)21-14-30-26-24(21)23(9-11-29-26)31-17-5-3-16(15-32)4-6-17/h1-2,7-14,16-17,32H,3-6,15H2,(H2,29,30,31).
What are the key properties of (2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 476.96 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 170669769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).