N-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen

C22H23F2N3O3 — CID 159450367

IUPACN-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cnc2[nH]1.[H][H]
InChIInChI=1S/C22H21F2N3O3.H2/c1-20(2,3)17-9-12-8-14(11-25-18(12)27-17)26-19(28)21(6-7-21)13-4-5-15-16(10-13)30-22(23,24)29-15;/h4-5,8-11H,6-7H2,1-3H3,(H,25,27)(H,26,28);1H
InChIKeyLTHIPKJEYIAMHS-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.10
Rot. Bonds3

About N-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen

N-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 159450367) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is N-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID159450367
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC NameN-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cnc2[nH]1.[H][H]
InChIInChI=1S/C22H21F2N3O3.H2/c1-20(2,3)17-9-12-8-14(11-25-18(12)27-17)26-19(28)21(6-7-21)13-4-5-15-16(10-13)30-22(23,24)29-15;/h4-5,8-11H,6-7H2,1-3H3,(H,25,27)(H,26,28);1H
InChIKeyLTHIPKJEYIAMHS-UHFFFAOYSA-N
XLogP5.10
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-pyridinyl]cyclopropane-1-carboxamide
CID 25058825
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 160963940
N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 158620687
N-[2-tert-butyl-1-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159895394
(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl) 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
CID 25210828
3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-oxopropanoic acid
CID 59129263
N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 87555366
N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59165796
2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen
CID 159607086
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 158814505
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-3-methylbenzoic acid;molecular hydrogen
CID 159888408
N-(2-tert-butyl-1H-indol-5-yl)-1-(3-fluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 134547462

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of N-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (CID 159450367) is N-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for N-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for N-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cnc2[nH]1.[H][H].
What is the InChIKey of N-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is LTHIPKJEYIAMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3.H2/c1-20(2,3)17-9-12-8-14(11-25-18(12)27-17)26-19(28)21(6-7-21)13-4-5-15-16(10-13)30-22(23,24)29-15;/h4-5,8-11H,6-7H2,1-3H3,(H,25,27)(H,26,28);1H.
What are the key properties of N-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
N-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 415.44 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159450367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).