N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide

C35H35FN8O2 — CID 145254525

IUPACN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCCCC(=O)Nc1cncc(-c2ccc3c(n2)c(-c2cc4c(-c5cc(F)cc(OCCN6CCCC6)c5)cncc4[nH]2)nn3C)c1
InChIInChI=1S/C35H35FN8O2/c1-3-6-33(45)39-25-14-23(18-37-19-25)29-7-8-32-35(41-29)34(42-43(32)2)30-17-27-28(20-38-21-31(27)40-30)22-13-24(36)16-26(15-22)46-12-11-44-9-4-5-10-44/h7-8,13-21,40H,3-6,9-12H2,1-2H3,(H,39,45)
InChIKeyVJJWFJUUBRUUKY-UHFFFAOYSA-N
MW618.72 g/mol
LogP6.59
Rot. Bonds10

About N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 145254525) has the molecular formula C35H35FN8O2 and a molecular weight of 618.72 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
PubChem CID145254525
Molecular FormulaC35H35FN8O2
Molecular Weight618.72 g/mol
Exact Mass618.29
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCCCC(=O)Nc1cncc(-c2ccc3c(n2)c(-c2cc4c(-c5cc(F)cc(OCCN6CCCC6)c5)cncc4[nH]2)nn3C)c1
InChIInChI=1S/C35H35FN8O2/c1-3-6-33(45)39-25-14-23(18-37-19-25)29-7-8-32-35(41-29)34(42-43(32)2)30-17-27-28(20-38-21-31(27)40-30)22-13-24(36)16-26(15-22)46-12-11-44-9-4-5-10-44/h7-8,13-21,40H,3-6,9-12H2,1-2H3,(H,39,45)
InChIKeyVJJWFJUUBRUUKY-UHFFFAOYSA-N
XLogP6.59
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide with MolForge

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Related Compounds

3-[(2S)-2-amino-3-[(5-{1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 16040274
3-[(2S)-2-amino-3-[(5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 23647380
N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137142996
(S)-1-(5-(3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl)pyridin-3-yloxy)-3-(3-(2-morpholinoethoxy)phenyl)propan-2-amine
CID 45481745
(S)-1-(5-(3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl)pyridin-3-yloxy)-3-(3-(piperidin-4-ylmethoxy)phenyl)propan-2-amine
CID 45481746
US9914731, Ex. No. 89
CID 118197770
US10435405, Example 110
CID 134327781
2-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 137110865
[(2S)-1-(1H-indol-3-yl)-3-[[5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]propan-2-yl]azanium
CID 24916917
5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-[4-[[1-[2-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)ethyl]triazol-4-yl]methoxy]phenyl]-21,23-dihydroporphyrin
CID 136238805
1-{[3-(4-fluorophenoxy)benzyl]oxy}-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine
CID 58532307
3-(2-fluoro-5-methoxyphenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 71253650

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 145254525) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(-c2ccc3c(n2)c(-c2cc4c(-c5cc(F)cc(OCCN6CCCC6)c5)cncc4[nH]2)nn3C)c1.
What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The InChIKey is VJJWFJUUBRUUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN8O2/c1-3-6-33(45)39-25-14-23(18-37-19-25)29-7-8-32-35(41-29)34(42-43(32)2)30-17-27-28(20-38-21-31(27)40-30)22-13-24(36)16-26(15-22)46-12-11-44-9-4-5-10-44/h7-8,13-21,40H,3-6,9-12H2,1-2H3,(H,39,45).
What are the key properties of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide?
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 618.72 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 145254525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).