N-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C34H46F3N7O4 — CID 176980802

IUPACN-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)C1(c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3CC)[C@@H]3CCCC(F)(F)CC3)c(F)c2)CC1
InChIInChI=1S/C34H46F3N7O4/c1-4-27(45)40-29(32(48)43-19-17-42(3)18-20-43)33(14-15-33)23-8-9-25(24(35)21-23)39-31(47)28(22-7-6-12-34(36,37)13-10-22)41-30(46)26-11-16-38-44(26)5-2/h8-9,11,16,21-22,28-29H,4-7,10,12-15,17-20H2,1-3H3,(H,39,47)(H,40,45)(H,41,46)/t22-,28+,29+/m1/s1
InChIKeyJIQUCPPOUJWFMM-YDTRGFDASA-N
MW673.78 g/mol
LogP3.70
Rot. Bonds11

About N-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 176980802) has the molecular formula C34H46F3N7O4 and a molecular weight of 673.78 g/mol. Its IUPAC name is N-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID176980802
Molecular FormulaC34H46F3N7O4
Molecular Weight673.78 g/mol
Exact Mass673.36
IUPAC NameN-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)C1(c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3CC)[C@@H]3CCCC(F)(F)CC3)c(F)c2)CC1
InChIInChI=1S/C34H46F3N7O4/c1-4-27(45)40-29(32(48)43-19-17-42(3)18-20-43)33(14-15-33)23-8-9-25(24(35)21-23)39-31(47)28(22-7-6-12-34(36,37)13-10-22)41-30(46)26-11-16-38-44(26)5-2/h8-9,11,16,21-22,28-29H,4-7,10,12-15,17-20H2,1-3H3,(H,39,47)(H,40,45)(H,41,46)/t22-,28+,29+/m1/s1
InChIKeyJIQUCPPOUJWFMM-YDTRGFDASA-N
XLogP3.70
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.78
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Related Compounds

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
N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155024878
N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide
CID 155024626
N-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 177144549
N-[1-cyclohexyl-2-[2-fluoro-4-[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 155024588
N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155036062
2-[(3,3-difluorocyclobutyl)methyl]-N-[1-(3,3-difluorocyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;N-[1-[1-[3-fluoro-4-(methylamino)phenyl]cyclopropyl]-2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]propanamide
CID 176980847
N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
CID 154618434
2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 154677605
2-(cyclopropylmethyl)-N-[2-[2-fluoro-4-[1-(1-formamido-2-oxoethyl)cyclopropyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide;1-(2,2-difluoroethyl)-4-methylpiperazine;propane
CID 176980737
(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide
CID 161254586
2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
CID 154677630

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 176980802) is N-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)C1(c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3CC)[C@@H]3CCCC(F)(F)CC3)c(F)c2)CC1.
What is the InChIKey of N-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is JIQUCPPOUJWFMM-YDTRGFDASA-N. The full InChI is InChI=1S/C34H46F3N7O4/c1-4-27(45)40-29(32(48)43-19-17-42(3)18-20-43)33(14-15-33)23-8-9-25(24(35)21-23)39-31(47)28(22-7-6-12-34(36,37)13-10-22)41-30(46)26-11-16-38-44(26)5-2/h8-9,11,16,21-22,28-29H,4-7,10,12-15,17-20H2,1-3H3,(H,39,47)(H,40,45)(H,41,46)/t22-,28+,29+/m1/s1.
What are the key properties of N-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 673.78 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R)-4,4-difluorocycloheptyl]-2-[2-fluoro-4-[1-[(1R)-2-(4-methylpiperazin-1-yl)-2-oxo-1-(propanoylamino)ethyl]cyclopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 176980802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).