N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

C37H38FN9O2 — CID 139424453

IUPACN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESO=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3n2)c1
InChIInChI=1S/C37H38FN9O2/c38-26-17-24(19-28(20-26)49-15-14-47-12-1-2-13-47)29-4-3-5-31-34(29)44-37(43-31)36-35-32(45-46-36)7-6-30(42-35)25-18-27(22-40-21-25)41-33(48)16-23-8-10-39-11-9-23/h3-7,17-23,39H,1-2,8-16H2,(H,41,48)(H,43,44)(H,45,46)
InChIKeyKKZXNZXUZVNCAN-UHFFFAOYSA-N
MW659.77 g/mol
LogP6.17
Rot. Bonds10

About N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (PubChem CID 139424453) has the molecular formula C37H38FN9O2 and a molecular weight of 659.77 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
PubChem CID139424453
Molecular FormulaC37H38FN9O2
Molecular Weight659.77 g/mol
Exact Mass659.31
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESO=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3n2)c1
InChIInChI=1S/C37H38FN9O2/c38-26-17-24(19-28(20-26)49-15-14-47-12-1-2-13-47)29-4-3-5-31-34(29)44-37(43-31)36-35-32(45-46-36)7-6-30(42-35)25-18-27(22-40-21-25)41-33(48)16-23-8-10-39-11-9-23/h3-7,17-23,39H,1-2,8-16H2,(H,41,48)(H,43,44)(H,45,46)
InChIKeyKKZXNZXUZVNCAN-UHFFFAOYSA-N
XLogP6.17
TPSA136.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (CID 139424453) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.
What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is O=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3n2)c1.
What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The InChIKey is KKZXNZXUZVNCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN9O2/c38-26-17-24(19-28(20-26)49-15-14-47-12-1-2-13-47)29-4-3-5-31-34(29)44-37(43-31)36-35-32(45-46-36)7-6-30(42-35)25-18-27(22-40-21-25)41-33(48)16-23-8-10-39-11-9-23/h3-7,17-23,39H,1-2,8-16H2,(H,41,48)(H,43,44)(H,45,46).
What are the key properties of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide has a molecular weight of 659.77 g/mol, XLogP of 6.17, 10 rotatable bonds, 4 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-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 139424453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).