(2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide

C19H29F2N3OS — CID 66996867

IUPAC(2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(c3csc(C(F)F)c3)C[C@@H]21
InChIInChI=1S/C19H29F2N3OS/c1-11(2)6-16(19(22)25)23(3)15-5-4-12-8-24(9-14(12)15)13-7-17(18(20)21)26-10-13/h7,10-12,14-16,18H,4-6,8-9H2,1-3H3,(H2,22,25)/t12-,14+,15+,16+/m1/s1
InChIKeyAIFBHGQJNRMOKG-OEAJRASXSA-N
MW385.52 g/mol
LogP3.73
Rot. Bonds7

About (2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide

(2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide (PubChem CID 66996867) has the molecular formula C19H29F2N3OS and a molecular weight of 385.52 g/mol. Its IUPAC name is (2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
PubChem CID66996867
Molecular FormulaC19H29F2N3OS
Molecular Weight385.52 g/mol
Exact Mass385.20
IUPAC Name(2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(c3csc(C(F)F)c3)C[C@@H]21
InChIInChI=1S/C19H29F2N3OS/c1-11(2)6-16(19(22)25)23(3)15-5-4-12-8-24(9-14(12)15)13-7-17(18(20)21)26-10-13/h7,10-12,14-16,18H,4-6,8-9H2,1-3H3,(H2,22,25)/t12-,14+,15+,16+/m1/s1
InChIKeyAIFBHGQJNRMOKG-OEAJRASXSA-N
XLogP3.73
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide 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 (2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide (CID 66996867) is (2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(C)[C@H]1CC[C@@H]2CN(c3csc(C(F)F)c3)C[C@@H]21.
What is the InChIKey of (2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
The InChIKey is AIFBHGQJNRMOKG-OEAJRASXSA-N. The full InChI is InChI=1S/C19H29F2N3OS/c1-11(2)6-16(19(22)25)23(3)15-5-4-12-8-24(9-14(12)15)13-7-17(18(20)21)26-10-13/h7,10-12,14-16,18H,4-6,8-9H2,1-3H3,(H2,22,25)/t12-,14+,15+,16+/m1/s1.
What are the key properties of (2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide?
(2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide has a molecular weight of 385.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide is sourced from PubChem (CID 66996867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).