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

C32H35FN6O3 — CID 56591337

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(1-methylcyclopropyl)carbamoyl]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)NC1(C)CC1
InChIInChI=1S/C32H35FN6O3/c1-19-15-20(11-14-34-19)29-23-16-21(7-9-26(23)37-38-29)30(40)35-22-8-10-27(31(41)36-32(2)12-13-32)39(17-22)18-24-25(33)5-4-6-28(24)42-3/h4-7,9,11,14-16,22,27H,8,10,12-13,17-18H2,1-3H3,(H,35,40)(H,36,41)(H,37,38)/t22-,27+/m1/s1
InChIKeyBIQAVSSTJIOCQR-AMGIVPHBSA-N
MW570.67 g/mol
LogP4.51
Rot. Bonds8

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(1-methylcyclopropyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 56591337) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(1-methylcyclopropyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(1-methylcyclopropyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID56591337
Molecular FormulaC32H35FN6O3
Molecular Weight570.67 g/mol
Exact Mass570.28
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(1-methylcyclopropyl)carbamoyl]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)NC1(C)CC1
InChIInChI=1S/C32H35FN6O3/c1-19-15-20(11-14-34-19)29-23-16-21(7-9-26(23)37-38-29)30(40)35-22-8-10-27(31(41)36-32(2)12-13-32)39(17-22)18-24-25(33)5-4-6-28(24)42-3/h4-7,9,11,14-16,22,27H,8,10,12-13,17-18H2,1-3H3,(H,35,40)(H,36,41)(H,37,38)/t22-,27+/m1/s1
InChIKeyBIQAVSSTJIOCQR-AMGIVPHBSA-N
XLogP4.51
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(1-methylcyclopropyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(1-methylcyclopropyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 56591337) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(1-methylcyclopropyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(1-methylcyclopropyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(1-methylcyclopropyl)carbamoyl]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)NC1(C)CC1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(1-methylcyclopropyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is BIQAVSSTJIOCQR-AMGIVPHBSA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-19-15-20(11-14-34-19)29-23-16-21(7-9-26(23)37-38-29)30(40)35-22-8-10-27(31(41)36-32(2)12-13-32)39(17-22)18-24-25(33)5-4-6-28(24)42-3/h4-7,9,11,14-16,22,27H,8,10,12-13,17-18H2,1-3H3,(H,35,40)(H,36,41)(H,37,38)/t22-,27+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(1-methylcyclopropyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(1-methylcyclopropyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(1-methylcyclopropyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).