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

C28H29FN4O3 — CID 57410182

IUPACN-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1C[C@@]1(O)CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1
InChIInChI=1S/C28H29FN4O3/c1-17-13-18(10-12-30-17)26-21-14-19(8-9-24(21)32-33-26)27(34)31-20-5-4-11-28(35,15-20)16-22-23(29)6-3-7-25(22)36-2/h3,6-10,12-14,20,35H,4-5,11,15-16H2,1-2H3,(H,31,34)(H,32,33)/t20-,28-/m1/s1
InChIKeyMCTNMKIYJXQUFD-PIIWDFAUSA-N
MW488.56 g/mol
LogP4.73
Rot. Bonds6

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

N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 57410182) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID57410182
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC NameN-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1C[C@@]1(O)CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1
InChIInChI=1S/C28H29FN4O3/c1-17-13-18(10-12-30-17)26-21-14-19(8-9-24(21)32-33-26)27(34)31-20-5-4-11-28(35,15-20)16-22-23(29)6-3-7-25(22)36-2/h3,6-10,12-14,20,35H,4-5,11,15-16H2,1-2H3,(H,31,34)(H,32,33)/t20-,28-/m1/s1
InChIKeyMCTNMKIYJXQUFD-PIIWDFAUSA-N
XLogP4.73
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 57410182) is N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is COc1cccc(F)c1C[C@@]1(O)CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)C1.
What is the InChIKey of N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is MCTNMKIYJXQUFD-PIIWDFAUSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-17-13-18(10-12-30-17)26-21-14-19(8-9-24(21)32-33-26)27(34)31-20-5-4-11-28(35,15-20)16-22-23(29)6-3-7-25(22)36-2/h3,6-10,12-14,20,35H,4-5,11,15-16H2,1-2H3,(H,31,34)(H,32,33)/t20-,28-/m1/s1.
What are the key properties of N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 488.56 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 57410182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).