(1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H34F3N5O4 — CID 169283790

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1([C@H](NC(=O)C(F)(F)F)C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)CCCCC1
InChIInChI=1S/C25H34F3N5O4/c1-24(8-3-2-4-9-24)19(32-23(37)25(26,27)28)22(36)33-17-6-5-14(12-17)18(33)21(35)31-16(13-29)11-15-7-10-30-20(15)34/h14-19H,2-12H2,1H3,(H,30,34)(H,31,35)(H,32,37)/t14-,15-,16-,17+,18-,19+/m0/s1
InChIKeyKVHBSZHLLSOAKR-NQSUBMFWSA-N
MW525.57 g/mol
LogP1.92
Rot. Bonds7

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 169283790) has the molecular formula C25H34F3N5O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID169283790
Molecular FormulaC25H34F3N5O4
Molecular Weight525.57 g/mol
Exact Mass525.26
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1([C@H](NC(=O)C(F)(F)F)C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)CCCCC1
InChIInChI=1S/C25H34F3N5O4/c1-24(8-3-2-4-9-24)19(32-23(37)25(26,27)28)22(36)33-17-6-5-14(12-17)18(33)21(35)31-16(13-29)11-15-7-10-30-20(15)34/h14-19H,2-12H2,1H3,(H,30,34)(H,31,35)(H,32,37)/t14-,15-,16-,17+,18-,19+/m0/s1
InChIKeyKVHBSZHLLSOAKR-NQSUBMFWSA-N
XLogP1.92
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 169283790) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC1([C@H](NC(=O)C(F)(F)F)C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)CCCCC1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is KVHBSZHLLSOAKR-NQSUBMFWSA-N. The full InChI is InChI=1S/C25H34F3N5O4/c1-24(8-3-2-4-9-24)19(32-23(37)25(26,27)28)22(36)33-17-6-5-14(12-17)18(33)21(35)31-16(13-29)11-15-7-10-30-20(15)34/h14-19H,2-12H2,1H3,(H,30,34)(H,31,35)(H,32,37)/t14-,15-,16-,17+,18-,19+/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclohexyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 169283790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).