2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide

C37H57FN6O4 — CID 155036119

IUPAC2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(O)N1CCC(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](CCC[C@H](C)CC)NC(=O)c2ccnn2C2CCCC2)c(F)c1
InChIInChI=1S/C37H57FN6O4/c1-6-24(3)11-10-14-31(41-36(47)32-17-20-39-44(32)28-12-8-9-13-28)35(46)40-30-16-15-27(23-29(30)38)26(5)34(42-33(45)7-2)37(48)43-21-18-25(4)19-22-43/h15-17,20,23-26,28,31,34,37,48H,6-14,18-19,21-22H2,1-5H3,(H,40,46)(H,41,47)(H,42,45)/t24-,26+,31+,34-,37?/m1/s1
InChIKeyDHCHZMPAWCYQKO-SKVPWNKQSA-N
MW668.90 g/mol
LogP6.14
Rot. Bonds16

About 2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide

2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide (PubChem CID 155036119) has the molecular formula C37H57FN6O4 and a molecular weight of 668.90 g/mol. Its IUPAC name is 2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide
PubChem CID155036119
Molecular FormulaC37H57FN6O4
Molecular Weight668.90 g/mol
Exact Mass668.44
IUPAC Name2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(O)N1CCC(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](CCC[C@H](C)CC)NC(=O)c2ccnn2C2CCCC2)c(F)c1
InChIInChI=1S/C37H57FN6O4/c1-6-24(3)11-10-14-31(41-36(47)32-17-20-39-44(32)28-12-8-9-13-28)35(46)40-30-16-15-27(23-29(30)38)26(5)34(42-33(45)7-2)37(48)43-21-18-25(4)19-22-43/h15-17,20,23-26,28,31,34,37,48H,6-14,18-19,21-22H2,1-5H3,(H,40,46)(H,41,47)(H,42,45)/t24-,26+,31+,34-,37?/m1/s1
InChIKeyDHCHZMPAWCYQKO-SKVPWNKQSA-N
XLogP6.14
TPSA128.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.90
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide (CID 155036119) is 2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide is CCC(=O)N[C@@H](C(O)N1CCC(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](CCC[C@H](C)CC)NC(=O)c2ccnn2C2CCCC2)c(F)c1.
What is the InChIKey of 2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide?
The InChIKey is DHCHZMPAWCYQKO-SKVPWNKQSA-N. The full InChI is InChI=1S/C37H57FN6O4/c1-6-24(3)11-10-14-31(41-36(47)32-17-20-39-44(32)28-12-8-9-13-28)35(46)40-30-16-15-27(23-29(30)38)26(5)34(42-33(45)7-2)37(48)43-21-18-25(4)19-22-43/h15-17,20,23-26,28,31,34,37,48H,6-14,18-19,21-22H2,1-5H3,(H,40,46)(H,41,47)(H,42,45)/t24-,26+,31+,34-,37?/m1/s1.
What are the key properties of 2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide?
2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide has a molecular weight of 668.90 g/mol, XLogP of 6.14, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[(2S,6R)-1-[2-fluoro-4-[(2S,3R)-4-hydroxy-4-(4-methylpiperidin-1-yl)-3-(propanoylamino)butan-2-yl]anilino]-6-methyl-1-oxooctan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 155036119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).