cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide

C26H30ClFN4O3 — CID 158971754

About cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide

cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide (PubChem CID 158971754) has the molecular formula C26H30ClFN4O3 and a molecular weight of 501.00 g/mol. Its IUPAC name is cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide
• PubChem CID: 158971754
• Molecular Formula: C26H30ClFN4O3
• Molecular Weight: 501.00 g/mol
• Exact Mass: 500.20
• IUPAC Name: cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide
• SMILES: CC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)(C)O)c4c3)c(Cl)cn2)C1
• InChI: InChI=1S/C26H30ClFN4O3/c1-14(33)8-15-6-5-7-16(9-15)25(34)30-22-12-18(20(27)13-29-22)17-10-19-23(21(28)11-17)31-32(4)24(19)26(2,3)35/h10-13,15-16,35H,5-9H2,1-4H3,(H,29,30,34)/t15-,16-/m0/s1
• InChIKey: JNXHKEYYUGMXME-HOTGVXAUSA-N
• XLogP: 5.38
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.00
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?

The IUPAC name of cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide (CID 158971754) is cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide is CC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)(C)O)c4c3)c(Cl)cn2)C1.

What is the InChIKey of cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?

The InChIKey is JNXHKEYYUGMXME-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H30ClFN4O3/c1-14(33)8-15-6-5-7-16(9-15)25(34)30-22-12-18(20(27)13-29-22)17-10-19-23(21(28)11-17)31-32(4)24(19)26(2,3)35/h10-13,15-16,35H,5-9H2,1-4H3,(H,29,30,34)/t15-,16-/m0/s1.

What are the key properties of cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?

cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide has a molecular weight of 501.00 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 158971754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).