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

C39H55FN10O4 — CID 154677364

IUPACN-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@@](C)(C(=O)Nc1ccc(C[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C39H55FN10O4/c1-5-49-33(13-17-41-49)36(52)45-39(2,28-9-7-6-8-10-28)38(54)44-31-12-11-27(25-30(31)40)26-32(37(53)48-23-21-47(4)22-24-48)43-35(51)34-14-18-42-50(34)29-15-19-46(3)20-16-29/h11-14,17-18,25,28-29,32H,5-10,15-16,19-24,26H2,1-4H3,(H,43,51)(H,44,54)(H,45,52)/t32-,39-/m1/s1
InChIKeyUDQNFDCGEPLOIP-IMFBIXIZSA-N
MW746.93 g/mol
LogP3.33
Rot. Bonds12

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

N-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 154677364) has the molecular formula C39H55FN10O4 and a molecular weight of 746.93 g/mol. Its IUPAC name is N-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
PubChem CID154677364
Molecular FormulaC39H55FN10O4
Molecular Weight746.93 g/mol
Exact Mass746.44
IUPAC NameN-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@@](C)(C(=O)Nc1ccc(C[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C39H55FN10O4/c1-5-49-33(13-17-41-49)36(52)45-39(2,28-9-7-6-8-10-28)38(54)44-31-12-11-27(25-30(31)40)26-32(37(53)48-23-21-47(4)22-24-48)43-35(51)34-14-18-42-50(34)29-15-19-46(3)20-16-29/h11-14,17-18,25,28-29,32H,5-10,15-16,19-24,26H2,1-4H3,(H,43,51)(H,44,54)(H,45,52)/t32-,39-/m1/s1
InChIKeyUDQNFDCGEPLOIP-IMFBIXIZSA-N
XLogP3.33
TPSA149.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.93
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 154677364) is N-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@@](C)(C(=O)Nc1ccc(C[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.
What is the InChIKey of N-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is UDQNFDCGEPLOIP-IMFBIXIZSA-N. The full InChI is InChI=1S/C39H55FN10O4/c1-5-49-33(13-17-41-49)36(52)45-39(2,28-9-7-6-8-10-28)38(54)44-31-12-11-27(25-30(31)40)26-32(37(53)48-23-21-47(4)22-24-48)43-35(51)34-14-18-42-50(34)29-15-19-46(3)20-16-29/h11-14,17-18,25,28-29,32H,5-10,15-16,19-24,26H2,1-4H3,(H,43,51)(H,44,54)(H,45,52)/t32-,39-/m1/s1.
What are the key properties of N-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
N-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 746.93 g/mol, XLogP of 3.33, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 154677364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).