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

C34H39FN6O4 — CID 89499373

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]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)NC[C@H]1CC[C@H](O)C1
InChIInChI=1S/C34H39FN6O4/c1-20-14-22(12-13-36-20)32-26-16-23(7-10-29(26)39-40-32)33(43)38-24-8-11-30(34(44)37-17-21-6-9-25(42)15-21)41(18-24)19-27-28(35)4-3-5-31(27)45-2/h3-5,7,10,12-14,16,21,24-25,30,42H,6,8-9,11,15,17-19H2,1-2H3,(H,37,44)(H,38,43)(H,39,40)/t21-,24+,25-,30-/m0/s1
InChIKeyBBKLNBMKOCFOJO-LKYDWOEASA-N
MW614.72 g/mol
LogP4.12
Rot. Bonds9

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 89499373) has the molecular formula C34H39FN6O4 and a molecular weight of 614.72 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]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-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID89499373
Molecular FormulaC34H39FN6O4
Molecular Weight614.72 g/mol
Exact Mass614.30
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]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)NC[C@H]1CC[C@H](O)C1
InChIInChI=1S/C34H39FN6O4/c1-20-14-22(12-13-36-20)32-26-16-23(7-10-29(26)39-40-32)33(43)38-24-8-11-30(34(44)37-17-21-6-9-25(42)15-21)41(18-24)19-27-28(35)4-3-5-31(27)45-2/h3-5,7,10,12-14,16,21,24-25,30,42H,6,8-9,11,15,17-19H2,1-2H3,(H,37,44)(H,38,43)(H,39,40)/t21-,24+,25-,30-/m0/s1
InChIKeyBBKLNBMKOCFOJO-LKYDWOEASA-N
XLogP4.12
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.72
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]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-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 89499373) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]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-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]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-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]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)NC[C@H]1CC[C@H](O)C1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is BBKLNBMKOCFOJO-LKYDWOEASA-N. The full InChI is InChI=1S/C34H39FN6O4/c1-20-14-22(12-13-36-20)32-26-16-23(7-10-29(26)39-40-32)33(43)38-24-8-11-30(34(44)37-17-21-6-9-25(42)15-21)41(18-24)19-27-28(35)4-3-5-31(27)45-2/h3-5,7,10,12-14,16,21,24-25,30,42H,6,8-9,11,15,17-19H2,1-2H3,(H,37,44)(H,38,43)(H,39,40)/t21-,24+,25-,30-/m0/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 614.72 g/mol, XLogP of 4.12, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 89499373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).