4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

C26H36ClF2N5O3 — CID 158169624

About 4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 158169624) has the molecular formula C26H36ClF2N5O3 and a molecular weight of 540.06 g/mol. Its IUPAC name is 4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 158169624
• Molecular Formula: C26H36ClF2N5O3
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.25
• IUPAC Name: 4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCC(Nc1cc(OC(F)F)c(-c2c(Cl)c(C(=O)NCC3(O)CCC(C)CC3)nn2CC)cn1)C1CC1
• InChI: InChI=1S/C26H36ClF2N5O3/c1-4-18(16-6-7-16)32-20-12-19(37-25(28)29)17(13-30-20)23-21(27)22(33-34(23)5-2)24(35)31-14-26(36)10-8-15(3)9-11-26/h12-13,15-16,18,25,36H,4-11,14H2,1-3H3,(H,30,32)(H,31,35)
• InChIKey: YDMSPNKJJHSHQO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 158169624) is 4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is CCC(Nc1cc(OC(F)F)c(-c2c(Cl)c(C(=O)NCC3(O)CCC(C)CC3)nn2CC)cn1)C1CC1.

What is the InChIKey of 4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The InChIKey is YDMSPNKJJHSHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClF2N5O3/c1-4-18(16-6-7-16)32-20-12-19(37-25(28)29)17(13-30-20)23-21(27)22(33-34(23)5-2)24(35)31-14-26(36)10-8-15(3)9-11-26/h12-13,15-16,18,25,36H,4-11,14H2,1-3H3,(H,30,32)(H,31,35).

What are the key properties of 4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 540.06 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 158169624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).