N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C32H47FN6O4 — CID 155047163

About N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 155047163) has the molecular formula C32H47FN6O4 and a molecular weight of 598.76 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 155047163
• Molecular Formula: C32H47FN6O4
• Molecular Weight: 598.76 g/mol
• Exact Mass: 598.36
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCCN[C@@H](C(=O)NC1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1
• InChI: InChI=1S/C32H47FN6O4/c1-4-16-34-28(31(41)36-24-14-18-43-19-15-24)21(3)23-11-12-26(25(33)20-23)37-32(42)29(22-9-7-6-8-10-22)38-30(40)27-13-17-35-39(27)5-2/h11-13,17,20-22,24,28-29,34H,4-10,14-16,18-19H2,1-3H3,(H,36,41)(H,37,42)(H,38,40)/t21-,28+,29-/m0/s1
• InChIKey: OMXIMWWTAYCFRP-WSZKRTDOSA-N
• XLogP: 4.13
• TPSA: 126.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.76
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 155047163) is N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCCN[C@@H](C(=O)NC1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is OMXIMWWTAYCFRP-WSZKRTDOSA-N. The full InChI is InChI=1S/C32H47FN6O4/c1-4-16-34-28(31(41)36-24-14-18-43-19-15-24)21(3)23-11-12-26(25(33)20-23)37-32(42)29(22-9-7-6-8-10-22)38-30(40)27-13-17-35-39(27)5-2/h11-13,17,20-22,24,28-29,34H,4-10,14-16,18-19H2,1-3H3,(H,36,41)(H,37,42)(H,38,40)/t21-,28+,29-/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 598.76 g/mol, XLogP of 4.13, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 155047163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).