N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide

About N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide

N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide (PubChem CID 175458167) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide.

Molecular Properties

Compound Name	N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide
PubChem CID	175458167
Molecular Formula	C21H26F3N5O3
Molecular Weight	453.47 g/mol
Exact Mass	453.20
IUPAC Name	N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide
SMILES	Cc1ccn(C(CC2CC2)C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)c(=O)c1NC(F)C(F)F
InChI	InChI=1S/C21H26F3N5O3/c1-11-5-7-29(21(32)16(11)28-18(24)17(22)23)15(8-12-2-3-12)20(31)27-14(10-25)9-13-4-6-26-19(13)30/h5,7,12-15,17-18,28H,2-4,6,8-9H2,1H3,(H,26,30)(H,27,31)/t13-,14-,15?,18?/m0/s1
InChIKey	XMTQONMDZBVEIC-KZGGZSBBSA-N
XLogP	2.01
TPSA	116.02 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide?

The IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide (CID 175458167) is N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide.

What is the SMILES notation for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide?

The canonical SMILES for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide is Cc1ccn(C(CC2CC2)C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)c(=O)c1NC(F)C(F)F.

What is the InChIKey of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide?

The InChIKey is XMTQONMDZBVEIC-KZGGZSBBSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c1-11-5-7-29(21(32)16(11)28-18(24)17(22)23)15(8-12-2-3-12)20(31)27-14(10-25)9-13-4-6-26-19(13)30/h5,7,12-15,17-18,28H,2-4,6,8-9H2,1H3,(H,26,30)(H,27,31)/t13-,14-,15?,18?/m0/s1.

What are the key properties of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide?

N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide has a molecular weight of 453.47 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-[4-methyl-2-oxo-3-(1,2,2-trifluoroethylamino)-1-pyridinyl]propanamide is sourced from PubChem (CID 175458167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).