N-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C28H35FN6O2 — CID 129010712

IUPACN-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)N[C@H]4CCC[C@@](O)(Cn5cc6c(F)cccc6n5)C4)CC32)ccn1
InChIInChI=1S/C28H35FN6O2/c1-17-12-18(9-11-30-17)26-21-13-19(7-8-24(21)32-33-26)27(36)31-20-4-3-10-28(37,14-20)16-35-15-22-23(29)5-2-6-25(22)34-35/h2,5-6,9,11-12,15,19-21,24,26,32-33,37H,3-4,7-8,10,13-14,16H2,1H3,(H,31,36)/t19?,20-,21?,24?,26?,28-/m0/s1
InChIKeyKSKBKTRIMGJBDR-JNWZTGDZSA-N
MW506.63 g/mol
LogP3.30
Rot. Bonds5

About N-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 129010712) has the molecular formula C28H35FN6O2 and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID129010712
Molecular FormulaC28H35FN6O2
Molecular Weight506.63 g/mol
Exact Mass506.28
IUPAC NameN-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)N[C@H]4CCC[C@@](O)(Cn5cc6c(F)cccc6n5)C4)CC32)ccn1
InChIInChI=1S/C28H35FN6O2/c1-17-12-18(9-11-30-17)26-21-13-19(7-8-24(21)32-33-26)27(36)31-20-4-3-10-28(37,14-20)16-35-15-22-23(29)5-2-6-25(22)34-35/h2,5-6,9,11-12,15,19-21,24,26,32-33,37H,3-4,7-8,10,13-14,16H2,1H3,(H,31,36)/t19?,20-,21?,24?,26?,28-/m0/s1
InChIKeyKSKBKTRIMGJBDR-JNWZTGDZSA-N
XLogP3.30
TPSA104.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 129010712) is N-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-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-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1cc(C2NNC3CCC(C(=O)N[C@H]4CCC[C@@](O)(Cn5cc6c(F)cccc6n5)C4)CC32)ccn1.
What is the InChIKey of N-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is KSKBKTRIMGJBDR-JNWZTGDZSA-N. The full InChI is InChI=1S/C28H35FN6O2/c1-17-12-18(9-11-30-17)26-21-13-19(7-8-24(21)32-33-26)27(36)31-20-4-3-10-28(37,14-20)16-35-15-22-23(29)5-2-6-25(22)34-35/h2,5-6,9,11-12,15,19-21,24,26,32-33,37H,3-4,7-8,10,13-14,16H2,1H3,(H,31,36)/t19?,20-,21?,24?,26?,28-/m0/s1.
What are the key properties of N-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-[(4-fluoroindazol-2-yl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 129010712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).