N-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide

C26H30F2N4O2 — CID 59385376

IUPACN-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide
SMILESC[C@H](NC(=O)CC(C)(C)c1ccccc1)C(=O)Nc1cc(C(C)(C)c2cc(F)cc(F)c2)[nH]n1
InChIInChI=1S/C26H30F2N4O2/c1-16(29-23(33)15-25(2,3)17-9-7-6-8-10-17)24(34)30-22-14-21(31-32-22)26(4,5)18-11-19(27)13-20(28)12-18/h6-14,16H,15H2,1-5H3,(H,29,33)(H2,30,31,32,34)/t16-/m0/s1
InChIKeyQMYMCNMRLASGPG-INIZCTEOSA-N
MW468.55 g/mol
LogP4.82
Rot. Bonds8

About N-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide

N-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide (PubChem CID 59385376) has the molecular formula C26H30F2N4O2 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide
PubChem CID59385376
Molecular FormulaC26H30F2N4O2
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC NameN-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide
SMILESC[C@H](NC(=O)CC(C)(C)c1ccccc1)C(=O)Nc1cc(C(C)(C)c2cc(F)cc(F)c2)[nH]n1
InChIInChI=1S/C26H30F2N4O2/c1-16(29-23(33)15-25(2,3)17-9-7-6-8-10-17)24(34)30-22-14-21(31-32-22)26(4,5)18-11-19(27)13-20(28)12-18/h6-14,16H,15H2,1-5H3,(H,29,33)(H2,30,31,32,34)/t16-/m0/s1
InChIKeyQMYMCNMRLASGPG-INIZCTEOSA-N
XLogP4.82
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide?
The IUPAC name of N-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide (CID 59385376) is N-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide.
What is the SMILES notation for N-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide?
The canonical SMILES for N-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide is C[C@H](NC(=O)CC(C)(C)c1ccccc1)C(=O)Nc1cc(C(C)(C)c2cc(F)cc(F)c2)[nH]n1.
What is the InChIKey of N-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide?
The InChIKey is QMYMCNMRLASGPG-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30F2N4O2/c1-16(29-23(33)15-25(2,3)17-9-7-6-8-10-17)24(34)30-22-14-21(31-32-22)26(4,5)18-11-19(27)13-20(28)12-18/h6-14,16H,15H2,1-5H3,(H,29,33)(H2,30,31,32,34)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide?
N-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide has a molecular weight of 468.55 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]amino]-1-oxopropan-2-yl]-3-methyl-3-phenylbutanamide is sourced from PubChem (CID 59385376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).