1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

C31H28FN7OS — CID 136935898

IUPAC1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)s1
InChIInChI=1S/C31H28FN7OS/c1-17(40)25-6-7-26(41-25)30-29-24(8-9-35-30)36-31(37-29)28-22-11-20(12-23(32)27(22)38-39-28)21-10-19(15-34-16-21)14-33-13-18-4-2-3-5-18/h6-12,15-16,18,33H,2-5,13-14H2,1H3,(H,36,37)(H,38,39)
InChIKeyGTDULBGGUVICBP-UHFFFAOYSA-N
MW565.68 g/mol
LogP6.91
Rot. Bonds8

About 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136935898) has the molecular formula C31H28FN7OS and a molecular weight of 565.68 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
PubChem CID136935898
Molecular FormulaC31H28FN7OS
Molecular Weight565.68 g/mol
Exact Mass565.21
IUPAC Name1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)s1
InChIInChI=1S/C31H28FN7OS/c1-17(40)25-6-7-26(41-25)30-29-24(8-9-35-30)36-31(37-29)28-22-11-20(12-23(32)27(22)38-39-28)21-10-19(15-34-16-21)14-33-13-18-4-2-3-5-18/h6-12,15-16,18,33H,2-5,13-14H2,1H3,(H,36,37)(H,38,39)
InChIKeyGTDULBGGUVICBP-UHFFFAOYSA-N
XLogP6.91
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136935898) is 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)s1.
What is the InChIKey of 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is GTDULBGGUVICBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7OS/c1-17(40)25-6-7-26(41-25)30-29-24(8-9-35-30)36-31(37-29)28-22-11-20(12-23(32)27(22)38-39-28)21-10-19(15-34-16-21)14-33-13-18-4-2-3-5-18/h6-12,15-16,18,33H,2-5,13-14H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 565.68 g/mol, XLogP of 6.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136935898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).