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

C28H37FN6O3 — CID 91970873

IUPACN-[(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
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)CC[C@H]1C(N)=O
InChIInChI=1S/C28H37FN6O3/c1-16-12-17(10-11-31-16)26-20-13-18(6-8-23(20)33-34-26)28(37)32-19-7-9-24(27(30)36)35(14-19)15-21-22(29)4-3-5-25(21)38-2/h3-5,10-12,18-20,23-24,26,33-34H,6-9,13-15H2,1-2H3,(H2,30,36)(H,32,37)/t18?,19-,20?,23?,24+,26?/m1/s1
InChIKeyJQYDTLVITHWFAU-QUDJDWBKSA-N
MW524.64 g/mol
LogP2.11
Rot. Bonds7

About 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

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 (PubChem CID 91970873) has the molecular formula C28H37FN6O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID91970873
Molecular FormulaC28H37FN6O3
Molecular Weight524.64 g/mol
Exact Mass524.29
IUPAC NameN-[(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
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)CC[C@H]1C(N)=O
InChIInChI=1S/C28H37FN6O3/c1-16-12-17(10-11-31-16)26-20-13-18(6-8-23(20)33-34-26)28(37)32-19-7-9-24(27(30)36)35(14-19)15-21-22(29)4-3-5-25(21)38-2/h3-5,10-12,18-20,23-24,26,33-34H,6-9,13-15H2,1-2H3,(H2,30,36)(H,32,37)/t18?,19-,20?,23?,24+,26?/m1/s1
InChIKeyJQYDTLVITHWFAU-QUDJDWBKSA-N
XLogP2.11
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)CC[C@H]1C(N)=O.
What is the InChIKey of 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?
The InChIKey is JQYDTLVITHWFAU-QUDJDWBKSA-N. The full InChI is InChI=1S/C28H37FN6O3/c1-16-12-17(10-11-31-16)26-20-13-18(6-8-23(20)33-34-26)28(37)32-19-7-9-24(27(30)36)35(14-19)15-21-22(29)4-3-5-25(21)38-2/h3-5,10-12,18-20,23-24,26,33-34H,6-9,13-15H2,1-2H3,(H2,30,36)(H,32,37)/t18?,19-,20?,23?,24+,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 524.64 g/mol, XLogP of 2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91970873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).