N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C38H53FN10O4 — CID 154618486

IUPACN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C38H53FN10O4/c1-4-48-32(12-16-40-48)35(50)44-34(27-8-6-5-7-9-27)37(52)42-30-11-10-26(24-29(30)39)25-31(38(53)47-22-20-46(3)21-23-47)43-36(51)33-13-17-41-49(33)28-14-18-45(2)19-15-28/h10-13,16-17,24,27-28,31,34H,4-9,14-15,18-23,25H2,1-3H3,(H,42,52)(H,43,51)(H,44,50)/t31-,34+/m1/s1
InChIKeyKCXDPFNDWXJGQS-FJQKOURKSA-N
MW732.91 g/mol
LogP2.94
Rot. Bonds12

About N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 154618486) has the molecular formula C38H53FN10O4 and a molecular weight of 732.91 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID154618486
Molecular FormulaC38H53FN10O4
Molecular Weight732.91 g/mol
Exact Mass732.42
IUPAC NameN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C38H53FN10O4/c1-4-48-32(12-16-40-48)35(50)44-34(27-8-6-5-7-9-27)37(52)42-30-11-10-26(24-29(30)39)25-31(38(53)47-22-20-46(3)21-23-47)43-36(51)33-13-17-41-49(33)28-14-18-45(2)19-15-28/h10-13,16-17,24,27-28,31,34H,4-9,14-15,18-23,25H2,1-3H3,(H,42,52)(H,43,51)(H,44,50)/t31-,34+/m1/s1
InChIKeyKCXDPFNDWXJGQS-FJQKOURKSA-N
XLogP2.94
TPSA149.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.91
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 154618486) is N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is KCXDPFNDWXJGQS-FJQKOURKSA-N. The full InChI is InChI=1S/C38H53FN10O4/c1-4-48-32(12-16-40-48)35(50)44-34(27-8-6-5-7-9-27)37(52)42-30-11-10-26(24-29(30)39)25-31(38(53)47-22-20-46(3)21-23-47)43-36(51)33-13-17-41-49(33)28-14-18-45(2)19-15-28/h10-13,16-17,24,27-28,31,34H,4-9,14-15,18-23,25H2,1-3H3,(H,42,52)(H,43,51)(H,44,50)/t31-,34+/m1/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 732.91 g/mol, XLogP of 2.94, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 154618486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).