N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C27H35F2N5O3 — CID 166471003

IUPACN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NCCF)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C27H35F2N5O3/c1-15(2)34-22(10-12-31-34)26(36)33-24(23(17-4-5-17)18-6-7-18)27(37)32-21-9-8-19(14-20(21)29)16(3)25(35)30-13-11-28/h8-10,12,14-18,23-24H,4-7,11,13H2,1-3H3,(H,30,35)(H,32,37)(H,33,36)/t16-,24-/m0/s1
InChIKeyQSOGULYFPADPFF-FYSMJZIKSA-N
MW515.61 g/mol
LogP3.97
Rot. Bonds12

About N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166471003) has the molecular formula C27H35F2N5O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID166471003
Molecular FormulaC27H35F2N5O3
Molecular Weight515.61 g/mol
Exact Mass515.27
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NCCF)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C27H35F2N5O3/c1-15(2)34-22(10-12-31-34)26(36)33-24(23(17-4-5-17)18-6-7-18)27(37)32-21-9-8-19(14-20(21)29)16(3)25(35)30-13-11-28/h8-10,12,14-18,23-24H,4-7,11,13H2,1-3H3,(H,30,35)(H,32,37)(H,33,36)/t16-,24-/m0/s1
InChIKeyQSOGULYFPADPFF-FYSMJZIKSA-N
XLogP3.97
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166471003) is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NCCF)cc1F)C(C1CC1)C1CC1.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is QSOGULYFPADPFF-FYSMJZIKSA-N. The full InChI is InChI=1S/C27H35F2N5O3/c1-15(2)34-22(10-12-31-34)26(36)33-24(23(17-4-5-17)18-6-7-18)27(37)32-21-9-8-19(14-20(21)29)16(3)25(35)30-13-11-28/h8-10,12,14-18,23-24H,4-7,11,13H2,1-3H3,(H,30,35)(H,32,37)(H,33,36)/t16-,24-/m0/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 3.97, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166471003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).