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

C32H35FN6O3 — CID 56591316

IUPACN-[(3R,6S)-6-[cyclopropyl(methyl)carbamoyl]-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)N(C)C1CC1
InChIInChI=1S/C32H35FN6O3/c1-19-15-20(13-14-34-19)30-24-16-21(7-11-27(24)36-37-30)31(40)35-22-8-12-28(32(41)38(2)23-9-10-23)39(17-22)18-25-26(33)5-4-6-29(25)42-3/h4-7,11,13-16,22-23,28H,8-10,12,17-18H2,1-3H3,(H,35,40)(H,36,37)/t22-,28+/m1/s1
InChIKeyRTQOROAMXMLXNQ-DFHRPNOPSA-N
MW570.67 g/mol
LogP4.46
Rot. Bonds8

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

N-[(3R,6S)-6-[cyclopropyl(methyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 56591316) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[(3R,6S)-6-[cyclopropyl(methyl)carbamoyl]-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-[cyclopropyl(methyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID56591316
Molecular FormulaC32H35FN6O3
Molecular Weight570.67 g/mol
Exact Mass570.28
IUPAC NameN-[(3R,6S)-6-[cyclopropyl(methyl)carbamoyl]-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)N(C)C1CC1
InChIInChI=1S/C32H35FN6O3/c1-19-15-20(13-14-34-19)30-24-16-21(7-11-27(24)36-37-30)31(40)35-22-8-12-28(32(41)38(2)23-9-10-23)39(17-22)18-25-26(33)5-4-6-29(25)42-3/h4-7,11,13-16,22-23,28H,8-10,12,17-18H2,1-3H3,(H,35,40)(H,36,37)/t22-,28+/m1/s1
InChIKeyRTQOROAMXMLXNQ-DFHRPNOPSA-N
XLogP4.46
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-[cyclopropyl(methyl)carbamoyl]-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-[cyclopropyl(methyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 56591316) is N-[(3R,6S)-6-[cyclopropyl(methyl)carbamoyl]-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-[cyclopropyl(methyl)carbamoyl]-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-[cyclopropyl(methyl)carbamoyl]-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)N(C)C1CC1.
What is the InChIKey of N-[(3R,6S)-6-[cyclopropyl(methyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is RTQOROAMXMLXNQ-DFHRPNOPSA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-19-15-20(13-14-34-19)30-24-16-21(7-11-27(24)36-37-30)31(40)35-22-8-12-28(32(41)38(2)23-9-10-23)39(17-22)18-25-26(33)5-4-6-29(25)42-3/h4-7,11,13-16,22-23,28H,8-10,12,17-18H2,1-3H3,(H,35,40)(H,36,37)/t22-,28+/m1/s1.
What are the key properties of N-[(3R,6S)-6-[cyclopropyl(methyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-[cyclopropyl(methyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-[cyclopropyl(methyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).