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

C35H49FN6O4 — CID 91970693

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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)NCC1(CO)CCCC1
InChIInChI=1S/C35H49FN6O4/c1-22-16-23(12-15-37-22)32-26-17-24(8-10-29(26)40-41-32)33(44)39-25-9-11-30(34(45)38-20-35(21-43)13-3-4-14-35)42(18-25)19-27-28(36)6-5-7-31(27)46-2/h5-7,12,15-16,24-26,29-30,32,40-41,43H,3-4,8-11,13-14,17-21H2,1-2H3,(H,38,45)(H,39,44)/t24?,25-,26?,29?,30+,32?/m1/s1
InChIKeyHSCZNUOBKCOHPG-HIKRGWPNSA-N
MW636.81 g/mol
LogP3.29
Rot. Bonds10

About N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970693) has the molecular formula C35H49FN6O4 and a molecular weight of 636.81 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970693
Molecular FormulaC35H49FN6O4
Molecular Weight636.81 g/mol
Exact Mass636.38
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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)NCC1(CO)CCCC1
InChIInChI=1S/C35H49FN6O4/c1-22-16-23(12-15-37-22)32-26-17-24(8-10-29(26)40-41-32)33(44)39-25-9-11-30(34(45)38-20-35(21-43)13-3-4-14-35)42(18-25)19-27-28(36)6-5-7-31(27)46-2/h5-7,12,15-16,24-26,29-30,32,40-41,43H,3-4,8-11,13-14,17-21H2,1-2H3,(H,38,45)(H,39,44)/t24?,25-,26?,29?,30+,32?/m1/s1
InChIKeyHSCZNUOBKCOHPG-HIKRGWPNSA-N
XLogP3.29
TPSA127.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.81
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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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Related Compounds

N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 76370159
N-[(3R,6S)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970679
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970715
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970723
N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970873
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970874
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970884
N-[3-(2,6-difluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 76526830
N-[3-(2,4-difluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 76526832
N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 76526876
N-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 76527399
N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 77391888

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970693) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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-[[1-(hydroxymethyl)cyclopentyl]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-[[1-(hydroxymethyl)cyclopentyl]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)NCC1(CO)CCCC1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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 HSCZNUOBKCOHPG-HIKRGWPNSA-N. The full InChI is InChI=1S/C35H49FN6O4/c1-22-16-23(12-15-37-22)32-26-17-24(8-10-29(26)40-41-32)33(44)39-25-9-11-30(34(45)38-20-35(21-43)13-3-4-14-35)42(18-25)19-27-28(36)6-5-7-31(27)46-2/h5-7,12,15-16,24-26,29-30,32,40-41,43H,3-4,8-11,13-14,17-21H2,1-2H3,(H,38,45)(H,39,44)/t24?,25-,26?,29?,30+,32?/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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-[[1-(hydroxymethyl)cyclopentyl]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 636.81 g/mol, XLogP of 3.29, 10 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-[[1-(hydroxymethyl)cyclopentyl]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 91970693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).