(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide

C23H22F4N4O2 — CID 59385403

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(C)(C)c2cc(F)cc(F)c2)[nH]n1
InChIInChI=1S/C23H22F4N4O2/c1-12(28-21(32)6-13-4-15(24)9-16(25)5-13)22(33)29-20-11-19(30-31-20)23(2,3)14-7-17(26)10-18(27)8-14/h4-5,7-12H,6H2,1-3H3,(H,28,32)(H2,29,30,31,33)/t12-/m0/s1
InChIKeySSNLYQMIWOFXEW-LBPRGKRZSA-N
MW462.45 g/mol
LogP3.98
Rot. Bonds7

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide (PubChem CID 59385403) has the molecular formula C23H22F4N4O2 and a molecular weight of 462.45 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide
PubChem CID59385403
Molecular FormulaC23H22F4N4O2
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(C)(C)c2cc(F)cc(F)c2)[nH]n1
InChIInChI=1S/C23H22F4N4O2/c1-12(28-21(32)6-13-4-15(24)9-16(25)5-13)22(33)29-20-11-19(30-31-20)23(2,3)14-7-17(26)10-18(27)8-14/h4-5,7-12H,6H2,1-3H3,(H,28,32)(H2,29,30,31,33)/t12-/m0/s1
InChIKeySSNLYQMIWOFXEW-LBPRGKRZSA-N
XLogP3.98
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide (CID 59385403) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(C)(C)c2cc(F)cc(F)c2)[nH]n1.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide?
The InChIKey is SSNLYQMIWOFXEW-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22F4N4O2/c1-12(28-21(32)6-13-4-15(24)9-16(25)5-13)22(33)29-20-11-19(30-31-20)23(2,3)14-7-17(26)10-18(27)8-14/h4-5,7-12H,6H2,1-3H3,(H,28,32)(H2,29,30,31,33)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide has a molecular weight of 462.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-pyrazol-3-yl]propanamide is sourced from PubChem (CID 59385403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).