1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol

C35H37FN8O2 — CID 137177858

IUPAC1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)C(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C35H37FN8O2/c1-35(2,3)34(45)39-25-15-23(19-37-20-25)21-6-7-28-27(17-21)31(43-42-28)33-40-29-8-9-38-30(32(29)41-33)22-14-24(36)18-26(16-22)46-13-12-44-10-4-5-11-44/h6-9,14-20,34,39,45H,4-5,10-13H2,1-3H3,(H,40,41)(H,42,43)
InChIKeyCBAXCBCRBPWTLK-UHFFFAOYSA-N
MW620.73 g/mol
LogP6.62
Rot. Bonds9

About 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol

1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol (PubChem CID 137177858) has the molecular formula C35H37FN8O2 and a molecular weight of 620.73 g/mol. Its IUPAC name is 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol
PubChem CID137177858
Molecular FormulaC35H37FN8O2
Molecular Weight620.73 g/mol
Exact Mass620.30
IUPAC Name1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)C(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C35H37FN8O2/c1-35(2,3)34(45)39-25-15-23(19-37-20-25)21-6-7-28-27(17-21)31(43-42-28)33-40-29-8-9-38-30(32(29)41-33)22-14-24(36)18-26(16-22)46-13-12-44-10-4-5-11-44/h6-9,14-20,34,39,45H,4-5,10-13H2,1-3H3,(H,40,41)(H,42,43)
InChIKeyCBAXCBCRBPWTLK-UHFFFAOYSA-N
XLogP6.62
TPSA127.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol (CID 137177858) is 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol is CC(C)(C)C(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol?
The InChIKey is CBAXCBCRBPWTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O2/c1-35(2,3)34(45)39-25-15-23(19-37-20-25)21-6-7-28-27(17-21)31(43-42-28)33-40-29-8-9-38-30(32(29)41-33)22-14-24(36)18-26(16-22)46-13-12-44-10-4-5-11-44/h6-9,14-20,34,39,45H,4-5,10-13H2,1-3H3,(H,40,41)(H,42,43).
What are the key properties of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol?
1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol has a molecular weight of 620.73 g/mol, XLogP of 6.62, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 137177858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).