2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide

C37H50FN7O4 — CID 176980767

IUPAC2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)C1(c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3CC3CC3)[C@H]3CCCC4(CC4)C3)c(F)c2)CC1
InChIInChI=1S/C37H50FN7O4/c1-3-30(46)41-32(35(49)44-19-17-43(2)18-20-44)37(14-15-37)26-8-9-28(27(38)21-26)40-34(48)31(25-5-4-11-36(22-25)12-13-36)42-33(47)29-10-16-39-45(29)23-24-6-7-24/h8-10,16,21,24-25,31-32H,3-7,11-15,17-20,22-23H2,1-2H3,(H,40,48)(H,41,46)(H,42,47)/t25-,31-,32-/m0/s1
InChIKeyPNZMJRHSBALLPU-OATBXSGESA-N
MW675.85 g/mol
LogP3.84
Rot. Bonds12

About 2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide

2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide (PubChem CID 176980767) has the molecular formula C37H50FN7O4 and a molecular weight of 675.85 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide
PubChem CID176980767
Molecular FormulaC37H50FN7O4
Molecular Weight675.85 g/mol
Exact Mass675.39
IUPAC Name2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)C1(c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3CC3CC3)[C@H]3CCCC4(CC4)C3)c(F)c2)CC1
InChIInChI=1S/C37H50FN7O4/c1-3-30(46)41-32(35(49)44-19-17-43(2)18-20-44)37(14-15-37)26-8-9-28(27(38)21-26)40-34(48)31(25-5-4-11-36(22-25)12-13-36)42-33(47)29-10-16-39-45(29)23-24-6-7-24/h8-10,16,21,24-25,31-32H,3-7,11-15,17-20,22-23H2,1-2H3,(H,40,48)(H,41,46)(H,42,47)/t25-,31-,32-/m0/s1
InChIKeyPNZMJRHSBALLPU-OATBXSGESA-N
XLogP3.84
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.85
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide?
The IUPAC name of 2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide (CID 176980767) is 2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)C1(c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3CC3CC3)[C@H]3CCCC4(CC4)C3)c(F)c2)CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide?
The InChIKey is PNZMJRHSBALLPU-OATBXSGESA-N. The full InChI is InChI=1S/C37H50FN7O4/c1-3-30(46)41-32(35(49)44-19-17-43(2)18-20-44)37(14-15-37)26-8-9-28(27(38)21-26)40-34(48)31(25-5-4-11-36(22-25)12-13-36)42-33(47)29-10-16-39-45(29)23-24-6-7-24/h8-10,16,21,24-25,31-32H,3-7,11-15,17-20,22-23H2,1-2H3,(H,40,48)(H,41,46)(H,42,47)/t25-,31-,32-/m0/s1.
What are the key properties of 2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide?
2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide has a molecular weight of 675.85 g/mol, XLogP of 3.84, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxo-1-[(7S)-spiro[2.5]octan-7-yl]ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 176980767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).