N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide

C34H49F2N7O4 — CID 154677233

IUPACN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@@H](C1CCCCCC1)C(O)Nc1ccc([C@H](C)[C@@H](NC(=O)C2(F)CC2)C(=O)N2CCN(C)CC2)cc1F
InChIInChI=1S/C34H49F2N7O4/c1-4-43-27(13-16-37-43)30(44)39-29(23-9-7-5-6-8-10-23)31(45)38-26-12-11-24(21-25(26)35)22(2)28(40-33(47)34(36)14-15-34)32(46)42-19-17-41(3)18-20-42/h11-13,16,21-23,28-29,31,38,45H,4-10,14-15,17-20H2,1-3H3,(H,39,44)(H,40,47)/t22-,28+,29-,31?/m0/s1
InChIKeyAJNNJNVIOCKUNX-LWEIPAQTSA-N
MW657.81 g/mol
LogP3.41
Rot. Bonds12

About N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 154677233) has the molecular formula C34H49F2N7O4 and a molecular weight of 657.81 g/mol. Its IUPAC name is N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID154677233
Molecular FormulaC34H49F2N7O4
Molecular Weight657.81 g/mol
Exact Mass657.38
IUPAC NameN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@@H](C1CCCCCC1)C(O)Nc1ccc([C@H](C)[C@@H](NC(=O)C2(F)CC2)C(=O)N2CCN(C)CC2)cc1F
InChIInChI=1S/C34H49F2N7O4/c1-4-43-27(13-16-37-43)30(44)39-29(23-9-7-5-6-8-10-23)31(45)38-26-12-11-24(21-25(26)35)22(2)28(40-33(47)34(36)14-15-34)32(46)42-19-17-41(3)18-20-42/h11-13,16,21-23,28-29,31,38,45H,4-10,14-15,17-20H2,1-3H3,(H,39,44)(H,40,47)/t22-,28+,29-,31?/m0/s1
InChIKeyAJNNJNVIOCKUNX-LWEIPAQTSA-N
XLogP3.41
TPSA131.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.81
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-[(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
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
(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
(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid
CID 156707796
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
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
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
(2S)-2-cycloheptyl-N-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluorophenyl]-N'-(2-ethylpyrazol-3-yl)propanediamide
CID 162691423
N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024949
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
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2R)-2-fluoro-1-hydroxypropyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 170228427

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide (CID 154677233) is N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@@H](C1CCCCCC1)C(O)Nc1ccc([C@H](C)[C@@H](NC(=O)C2(F)CC2)C(=O)N2CCN(C)CC2)cc1F.
What is the InChIKey of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is AJNNJNVIOCKUNX-LWEIPAQTSA-N. The full InChI is InChI=1S/C34H49F2N7O4/c1-4-43-27(13-16-37-43)30(44)39-29(23-9-7-5-6-8-10-23)31(45)38-26-12-11-24(21-25(26)35)22(2)28(40-33(47)34(36)14-15-34)32(46)42-19-17-41(3)18-20-42/h11-13,16,21-23,28-29,31,38,45H,4-10,14-15,17-20H2,1-3H3,(H,39,44)(H,40,47)/t22-,28+,29-,31?/m0/s1.
What are the key properties of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 657.81 g/mol, XLogP of 3.41, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-hydroxyethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 154677233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).