N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide

C33H37FN6O3 — CID 70653017

IUPACN-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)NC1CCCC1
InChIInChI=1S/C33H37FN6O3/c1-20-16-21(14-15-35-20)31-25-17-22(10-12-28(25)38-39-31)32(41)37-24-11-13-29(33(42)36-23-6-3-4-7-23)40(18-24)19-26-27(34)8-5-9-30(26)43-2/h5,8-10,12,14-17,23-24,29H,3-4,6-7,11,13,18-19H2,1-2H3,(H,36,42)(H,37,41)(H,38,39)/t24-,29+/m1/s1
InChIKeyUZUAYNPERZVBFU-GIGWZHCTSA-N
MW584.70 g/mol
LogP4.90
Rot. Bonds8

About N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide

N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70653017) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70653017
Molecular FormulaC33H37FN6O3
Molecular Weight584.70 g/mol
Exact Mass584.29
IUPAC NameN-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)NC1CCCC1
InChIInChI=1S/C33H37FN6O3/c1-20-16-21(14-15-35-20)31-25-17-22(10-12-28(25)38-39-31)32(41)37-24-11-13-29(33(42)36-23-6-3-4-7-23)40(18-24)19-26-27(34)8-5-9-30(26)43-2/h5,8-10,12,14-17,23-24,29H,3-4,6-7,11,13,18-19H2,1-2H3,(H,36,42)(H,37,41)(H,38,39)/t24-,29+/m1/s1
InChIKeyUZUAYNPERZVBFU-GIGWZHCTSA-N
XLogP4.90
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70653017) is N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)NC1CCCC1.
What is the InChIKey of N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is UZUAYNPERZVBFU-GIGWZHCTSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-20-16-21(14-15-35-20)31-25-17-22(10-12-28(25)38-39-31)32(41)37-24-11-13-29(33(42)36-23-6-3-4-7-23)40(18-24)19-26-27(34)8-5-9-30(26)43-2/h5,8-10,12,14-17,23-24,29H,3-4,6-7,11,13,18-19H2,1-2H3,(H,36,42)(H,37,41)(H,38,39)/t24-,29+/m1/s1.
What are the key properties of N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 584.70 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70653017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).