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

C30H33FN4O4 — CID 57410292

IUPACN-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1C[C@@]1(O)CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)C1
InChIInChI=1S/C30H33FN4O4/c1-18(2)39-27-15-19(11-13-32-27)28-22-14-20(9-10-25(22)34-35-28)29(36)33-21-6-5-12-30(37,16-21)17-23-24(31)7-4-8-26(23)38-3/h4,7-11,13-15,18,21,37H,5-6,12,16-17H2,1-3H3,(H,33,36)(H,34,35)/t21-,30-/m1/s1
InChIKeySOZYPEWOOLHTTL-IIMAJNMQSA-N
MW532.62 g/mol
LogP5.21
Rot. Bonds8

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

N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 57410292) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID57410292
Molecular FormulaC30H33FN4O4
Molecular Weight532.62 g/mol
Exact Mass532.25
IUPAC NameN-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1C[C@@]1(O)CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)C1
InChIInChI=1S/C30H33FN4O4/c1-18(2)39-27-15-19(11-13-32-27)28-22-14-20(9-10-25(22)34-35-28)29(36)33-21-6-5-12-30(37,16-21)17-23-24(31)7-4-8-26(23)38-3/h4,7-11,13-15,18,21,37H,5-6,12,16-17H2,1-3H3,(H,33,36)(H,34,35)/t21-,30-/m1/s1
InChIKeySOZYPEWOOLHTTL-IIMAJNMQSA-N
XLogP5.21
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-propan-2-yloxy-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazole-5-carboxamide (CID 57410292) is N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-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-propan-2-yloxy-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazole-5-carboxamide is COc1cccc(F)c1C[C@@]1(O)CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)C1.
What is the InChIKey of N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is SOZYPEWOOLHTTL-IIMAJNMQSA-N. The full InChI is InChI=1S/C30H33FN4O4/c1-18(2)39-27-15-19(11-13-32-27)28-22-14-20(9-10-25(22)34-35-28)29(36)33-21-6-5-12-30(37,16-21)17-23-24(31)7-4-8-26(23)38-3/h4,7-11,13-15,18,21,37H,5-6,12,16-17H2,1-3H3,(H,33,36)(H,34,35)/t21-,30-/m1/s1.
What are the key properties of N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(1R,3S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-propan-2-yloxy-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 57410292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).