N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C31H46FN7O5S — CID 154618126

IUPACN-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NS(=O)(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C31H46FN7O5S/c1-5-39-26(14-15-33-39)29(40)35-28(22-10-8-7-9-11-22)30(41)34-25-13-12-23(20-24(25)32)21(3)27(36-45(43,44)6-2)31(42)38-18-16-37(4)17-19-38/h12-15,20-22,27-28,36H,5-11,16-19H2,1-4H3,(H,34,41)(H,35,40)/t21-,27+,28-/m0/s1
InChIKeyGSZHHNSMWWAANV-TXQOIQMMSA-N
MW647.82 g/mol
LogP2.54
Rot. Bonds12

About N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 154618126) has the molecular formula C31H46FN7O5S and a molecular weight of 647.82 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID154618126
Molecular FormulaC31H46FN7O5S
Molecular Weight647.82 g/mol
Exact Mass647.33
IUPAC NameN-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NS(=O)(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C31H46FN7O5S/c1-5-39-26(14-15-33-39)29(40)35-28(22-10-8-7-9-11-22)30(41)34-25-13-12-23(20-24(25)32)21(3)27(36-45(43,44)6-2)31(42)38-18-16-37(4)17-19-38/h12-15,20-22,27-28,36H,5-11,16-19H2,1-4H3,(H,34,41)(H,35,40)/t21-,27+,28-/m0/s1
InChIKeyGSZHHNSMWWAANV-TXQOIQMMSA-N
XLogP2.54
TPSA145.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.82
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 154618126) is N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NS(=O)(=O)CC)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is GSZHHNSMWWAANV-TXQOIQMMSA-N. The full InChI is InChI=1S/C31H46FN7O5S/c1-5-39-26(14-15-33-39)29(40)35-28(22-10-8-7-9-11-22)30(41)34-25-13-12-23(20-24(25)32)21(3)27(36-45(43,44)6-2)31(42)38-18-16-37(4)17-19-38/h12-15,20-22,27-28,36H,5-11,16-19H2,1-4H3,(H,34,41)(H,35,40)/t21-,27+,28-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 647.82 g/mol, XLogP of 2.54, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 154618126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).