7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H27ClFN7O — CID 137457924

IUPAC7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)N[C@@H]4C[C@@H]4F)c3n2)c2cc(Cl)cnc21
InChIInChI=1S/C28H27ClFN7O/c1-16(2)36-15-21(19-9-18(29)12-31-26(19)36)23-11-25(35(3)14-17-7-5-4-6-8-17)37-27(33-23)20(13-32-37)28(38)34-24-10-22(24)30/h4-9,11-13,15-16,22,24H,10,14H2,1-3H3,(H,34,38)/t22-,24+/m0/s1
InChIKeyOXMVFQBAHPEMEP-LADGPHEKSA-N
MW532.02 g/mol
LogP5.46
Rot. Bonds7

About 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137457924) has the molecular formula C28H27ClFN7O and a molecular weight of 532.02 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137457924
Molecular FormulaC28H27ClFN7O
Molecular Weight532.02 g/mol
Exact Mass531.19
IUPAC Name7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)N[C@@H]4C[C@@H]4F)c3n2)c2cc(Cl)cnc21
InChIInChI=1S/C28H27ClFN7O/c1-16(2)36-15-21(19-9-18(29)12-31-26(19)36)23-11-25(35(3)14-17-7-5-4-6-8-17)37-27(33-23)20(13-32-37)28(38)34-24-10-22(24)30/h4-9,11-13,15-16,22,24H,10,14H2,1-3H3,(H,34,38)/t22-,24+/m0/s1
InChIKeyOXMVFQBAHPEMEP-LADGPHEKSA-N
XLogP5.46
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137457924) is 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)N[C@@H]4C[C@@H]4F)c3n2)c2cc(Cl)cnc21.
What is the InChIKey of 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OXMVFQBAHPEMEP-LADGPHEKSA-N. The full InChI is InChI=1S/C28H27ClFN7O/c1-16(2)36-15-21(19-9-18(29)12-31-26(19)36)23-11-25(35(3)14-17-7-5-4-6-8-17)37-27(33-23)20(13-32-37)28(38)34-24-10-22(24)30/h4-9,11-13,15-16,22,24H,10,14H2,1-3H3,(H,34,38)/t22-,24+/m0/s1.
What are the key properties of 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 532.02 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137457924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).