(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide

About (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide

(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide (PubChem CID 174229057) has the molecular formula C24H29ClF2N4O2S and a molecular weight of 511.04 g/mol. Its IUPAC name is (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide.

Molecular Properties

Compound Name	(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide
PubChem CID	174229057
Molecular Formula	C24H29ClF2N4O2S
Molecular Weight	511.04 g/mol
Exact Mass	510.17
IUPAC Name	(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide
SMILES	Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)N[C@@H]2CC2(F)F)s1
InChI	InChI=1S/C24H29ClF2N4O2S/c1-14-18(10-17(25)12-28-14)29-15(2)20-7-8-22(34-20)31(13-32)19(9-16-5-3-4-6-16)23(33)30-21-11-24(21,26)27/h7-8,10,12-13,15-16,19,21,29H,3-6,9,11H2,1-2H3,(H,30,33)/t15-,19-,21+/m0/s1
InChIKey	MFURNRBMUBAQDS-PAXLWEDBSA-N
XLogP	5.71
TPSA	74.33 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide?

The IUPAC name of (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide (CID 174229057) is (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide.

What is the SMILES notation for (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide?

The canonical SMILES for (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide is Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)N[C@@H]2CC2(F)F)s1.

What is the InChIKey of (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide?

The InChIKey is MFURNRBMUBAQDS-PAXLWEDBSA-N. The full InChI is InChI=1S/C24H29ClF2N4O2S/c1-14-18(10-17(25)12-28-14)29-15(2)20-7-8-22(34-20)31(13-32)19(9-16-5-3-4-6-16)23(33)30-21-11-24(21,26)27/h7-8,10,12-13,15-16,19,21,29H,3-6,9,11H2,1-2H3,(H,30,33)/t15-,19-,21+/m0/s1.

What are the key properties of (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide?

(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide has a molecular weight of 511.04 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[(1R)-2,2-difluorocyclopropyl]propanamide is sourced from PubChem (CID 174229057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).