[3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid

C25H31FN4O4 — CID 175878247

IUPAC[3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCN(C)C(=O)O)c2ccccc2)nc1
InChIInChI=1S/C25H31FN4O4/c1-16(2)18-9-10-20(27-14-18)23(17-7-5-4-6-8-17)28-24(32)21-13-19(26)15-30(21)22(31)11-12-29(3)25(33)34/h4-10,14,16,19,21,23H,11-13,15H2,1-3H3,(H,28,32)(H,33,34)/t19-,21+,23+/m1/s1
InChIKeyWBPSNXGVASUBIN-NWSQWKLXSA-N
MW470.55 g/mol
LogP3.35
Rot. Bonds8

About [3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid

[3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid (PubChem CID 175878247) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is [3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid
PubChem CID175878247
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Name[3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCN(C)C(=O)O)c2ccccc2)nc1
InChIInChI=1S/C25H31FN4O4/c1-16(2)18-9-10-20(27-14-18)23(17-7-5-4-6-8-17)28-24(32)21-13-19(26)15-30(21)22(31)11-12-29(3)25(33)34/h4-10,14,16,19,21,23H,11-13,15H2,1-3H3,(H,28,32)(H,33,34)/t19-,21+,23+/m1/s1
InChIKeyWBPSNXGVASUBIN-NWSQWKLXSA-N
XLogP3.35
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid 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 [3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid?
The IUPAC name of [3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid (CID 175878247) is [3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid.
What is the SMILES notation for [3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid?
The canonical SMILES for [3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCN(C)C(=O)O)c2ccccc2)nc1.
What is the InChIKey of [3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid?
The InChIKey is WBPSNXGVASUBIN-NWSQWKLXSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-16(2)18-9-10-20(27-14-18)23(17-7-5-4-6-8-17)28-24(32)21-13-19(26)15-30(21)22(31)11-12-29(3)25(33)34/h4-10,14,16,19,21,23H,11-13,15H2,1-3H3,(H,28,32)(H,33,34)/t19-,21+,23+/m1/s1.
What are the key properties of [3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid?
[3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid has a molecular weight of 470.55 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid is sourced from PubChem (CID 175878247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).