N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

C33H50FN7O4 — CID 155055996

IUPACN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCC2)c(F)c1
InChIInChI=1S/C33H50FN7O4/c1-6-28(42)37-29(33(45)40-18-16-39(5)17-19-40)22(4)24-12-13-26(25(34)20-24)36-32(44)30(23-10-8-7-9-11-23)38-31(43)27-14-15-35-41(27)21(2)3/h12-15,20-23,28-30,37,42H,6-11,16-19H2,1-5H3,(H,36,44)(H,38,43)/t22-,28?,29+,30-/m0/s1
InChIKeyGGMCPNAGVZCNHM-RGJROKLLSA-N
MW627.81 g/mol
LogP3.48
Rot. Bonds12

About N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 155055996) has the molecular formula C33H50FN7O4 and a molecular weight of 627.81 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID155055996
Molecular FormulaC33H50FN7O4
Molecular Weight627.81 g/mol
Exact Mass627.39
IUPAC NameN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCC2)c(F)c1
InChIInChI=1S/C33H50FN7O4/c1-6-28(42)37-29(33(45)40-18-16-39(5)17-19-40)22(4)24-12-13-26(25(34)20-24)36-32(44)30(23-10-8-7-9-11-23)38-31(43)27-14-15-35-41(27)21(2)3/h12-15,20-23,28-30,37,42H,6-11,16-19H2,1-5H3,(H,36,44)(H,38,43)/t22-,28?,29+,30-/m0/s1
InChIKeyGGMCPNAGVZCNHM-RGJROKLLSA-N
XLogP3.48
TPSA131.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.81
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 155055996) is N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is CCC(O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCC2)c(F)c1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is GGMCPNAGVZCNHM-RGJROKLLSA-N. The full InChI is InChI=1S/C33H50FN7O4/c1-6-28(42)37-29(33(45)40-18-16-39(5)17-19-40)22(4)24-12-13-26(25(34)20-24)36-32(44)30(23-10-8-7-9-11-23)38-31(43)27-14-15-35-41(27)21(2)3/h12-15,20-23,28-30,37,42H,6-11,16-19H2,1-5H3,(H,36,44)(H,38,43)/t22-,28?,29+,30-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 627.81 g/mol, XLogP of 3.48, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-3-(1-hydroxypropylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 155055996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).