N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

C28H39F3N6O4 — CID 171791048

About N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 171791048) has the molecular formula C28H39F3N6O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 171791048
• Molecular Formula: C28H39F3N6O4
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.30
• IUPAC Name: N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: COCC(NC(=O)CCC(F)(F)F)c1ccnc(NC(=O)[C@H](NC(=O)c2ccnn2C(C)C)C2CCC(C)CC2)c1
• InChI: InChI=1S/C28H39F3N6O4/c1-17(2)37-22(11-14-33-37)26(39)36-25(19-7-5-18(3)6-8-19)27(40)35-23-15-20(10-13-32-23)21(16-41-4)34-24(38)9-12-28(29,30)31/h10-11,13-15,17-19,21,25H,5-9,12,16H2,1-4H3,(H,34,38)(H,36,39)(H,32,35,40)/t18?,19?,21?,25-/m1/s1
• InChIKey: MOZNREFCZFTWSY-AAANETGISA-N
• XLogP: 4.57
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 171791048) is N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is COCC(NC(=O)CCC(F)(F)F)c1ccnc(NC(=O)[C@H](NC(=O)c2ccnn2C(C)C)C2CCC(C)CC2)c1.

What is the InChIKey of N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is MOZNREFCZFTWSY-AAANETGISA-N. The full InChI is InChI=1S/C28H39F3N6O4/c1-17(2)37-22(11-14-33-37)26(39)36-25(19-7-5-18(3)6-8-19)27(40)35-23-15-20(10-13-32-23)21(16-41-4)34-24(38)9-12-28(29,30)31/h10-11,13-15,17-19,21,25H,5-9,12,16H2,1-4H3,(H,34,38)(H,36,39)(H,32,35,40)/t18?,19?,21?,25-/m1/s1.

What are the key properties of N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 580.65 g/mol, XLogP of 4.57, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[[4-[2-methoxy-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 171791048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).