2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide

C33H29FN6O — CID 137038361

IUPAC2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
SMILESO=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C33H29FN6O/c34-28-9-5-4-8-24(28)27-18-36-19-31-25(27)15-30(38-31)33-26-14-21(10-11-29(26)39-40-33)22-13-23(17-35-16-22)37-32(41)12-20-6-2-1-3-7-20/h4-5,8-11,13-20,38H,1-3,6-7,12H2,(H,37,41)(H,39,40)
InChIKeyORMJDVKHFCEWQF-UHFFFAOYSA-N
MW544.63 g/mol
LogP7.88
Rot. Bonds6

About 2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide

2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide (PubChem CID 137038361) has the molecular formula C33H29FN6O and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
PubChem CID137038361
Molecular FormulaC33H29FN6O
Molecular Weight544.63 g/mol
Exact Mass544.24
IUPAC Name2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
SMILESO=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C33H29FN6O/c34-28-9-5-4-8-24(28)27-18-36-19-31-25(27)15-30(38-31)33-26-14-21(10-11-29(26)39-40-33)22-13-23(17-35-16-22)37-32(41)12-20-6-2-1-3-7-20/h4-5,8-11,13-20,38H,1-3,6-7,12H2,(H,37,41)(H,39,40)
InChIKeyORMJDVKHFCEWQF-UHFFFAOYSA-N
XLogP7.88
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide (CID 137038361) is 2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide is O=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1.
What is the InChIKey of 2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The InChIKey is ORMJDVKHFCEWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O/c34-28-9-5-4-8-24(28)27-18-36-19-31-25(27)15-30(38-31)33-26-14-21(10-11-29(26)39-40-33)22-13-23(17-35-16-22)37-32(41)12-20-6-2-1-3-7-20/h4-5,8-11,13-20,38H,1-3,6-7,12H2,(H,37,41)(H,39,40).
What are the key properties of 2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?
2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide has a molecular weight of 544.63 g/mol, XLogP of 7.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137038361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).