N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C34H47FN6O4 — CID 91970684

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)CC[C@H]1C(=O)NC[C@@H]1CC[C@@H](O)C1
InChIInChI=1S/C34H47FN6O4/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/h3-5,12-14,21,23-26,29-30,32,39-40,42H,6-11,15-19H2,1-2H3,(H,37,44)(H,38,43)/t21-,23?,24-,25-,26?,29?,30+,32?/m1/s1
InChIKeyTVXSMWNQCBKQGS-GPIVSOKQSA-N
MW622.79 g/mol
LogP2.90
Rot. Bonds9

About N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970684) has the molecular formula C34H47FN6O4 and a molecular weight of 622.79 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970684
Molecular FormulaC34H47FN6O4
Molecular Weight622.79 g/mol
Exact Mass622.36
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)CC[C@H]1C(=O)NC[C@@H]1CC[C@@H](O)C1
InChIInChI=1S/C34H47FN6O4/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/h3-5,12-14,21,23-26,29-30,32,39-40,42H,6-11,15-19H2,1-2H3,(H,37,44)(H,38,43)/t21-,23?,24-,25-,26?,29?,30+,32?/m1/s1
InChIKeyTVXSMWNQCBKQGS-GPIVSOKQSA-N
XLogP2.90
TPSA127.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.79
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970684) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(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-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is TVXSMWNQCBKQGS-GPIVSOKQSA-N. The full InChI is InChI=1S/C34H47FN6O4/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/h3-5,12-14,21,23-26,29-30,32,39-40,42H,6-11,15-19H2,1-2H3,(H,37,44)(H,38,43)/t21-,23?,24-,25-,26?,29?,30+,32?/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 622.79 g/mol, XLogP of 2.90, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).