N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C37H34FN9O — CID 137174352

IUPACN-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESFc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C37H34FN9O/c38-28-15-26(16-29(17-28)48-13-12-47-10-4-5-11-47)30-8-9-41-36-34(30)43-37(44-36)35-31-18-32(42-23-33(31)45-46-35)27-14-25(21-40-22-27)20-39-19-24-6-2-1-3-7-24/h1-3,6-9,14-18,21-23,39H,4-5,10-13,19-20H2,(H,45,46)(H,41,43,44)
InChIKeyJEGMQQPXENLEEO-UHFFFAOYSA-N
MW639.74 g/mol
LogP6.53
Rot. Bonds11

About N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 137174352) has the molecular formula C37H34FN9O and a molecular weight of 639.74 g/mol. Its IUPAC name is N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
PubChem CID137174352
Molecular FormulaC37H34FN9O
Molecular Weight639.74 g/mol
Exact Mass639.29
IUPAC NameN-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESFc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C37H34FN9O/c38-28-15-26(16-29(17-28)48-13-12-47-10-4-5-11-47)30-8-9-41-36-34(30)43-37(44-36)35-31-18-32(42-23-33(31)45-46-35)27-14-25(21-40-22-27)20-39-19-24-6-2-1-3-7-24/h1-3,6-9,14-18,21-23,39H,4-5,10-13,19-20H2,(H,45,46)(H,41,43,44)
InChIKeyJEGMQQPXENLEEO-UHFFFAOYSA-N
XLogP6.53
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.74
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 137174352) is N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is Fc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)[nH]c23)c1.
What is the InChIKey of N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The InChIKey is JEGMQQPXENLEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN9O/c38-28-15-26(16-29(17-28)48-13-12-47-10-4-5-11-47)30-8-9-41-36-34(30)43-37(44-36)35-31-18-32(42-23-33(31)45-46-35)27-14-25(21-40-22-27)20-39-19-24-6-2-1-3-7-24/h1-3,6-9,14-18,21-23,39H,4-5,10-13,19-20H2,(H,45,46)(H,41,43,44).
What are the key properties of N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 639.74 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 137174352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).