2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 59406887) has the molecular formula C17H20Cl2FN5O3S and a molecular weight of 464.35 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name	2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide
PubChem CID	59406887
Molecular Formula	C17H20Cl2FN5O3S
Molecular Weight	464.35 g/mol
Exact Mass	463.06
IUPAC Name	2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide
SMILES	CON(C)C(=O)c1cnc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)s1
InChI	InChI=1S/C17H20Cl2FN5O3S/c1-8-12(18)13(19)14(22-8)15(26)23-10-4-5-25(7-9(10)20)17-21-6-11(29-17)16(27)24(2)28-3/h6,9-10,22H,4-5,7H2,1-3H3,(H,23,26)/t9-,10+/m0/s1
InChIKey	DYUOBQBJDHYZTF-VHSXEESVSA-N
XLogP	3.07
TPSA	90.56 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.35
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide (CID 59406887) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide is CON(C)C(=O)c1cnc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)s1.

What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is DYUOBQBJDHYZTF-VHSXEESVSA-N. The full InChI is InChI=1S/C17H20Cl2FN5O3S/c1-8-12(18)13(19)14(22-8)15(26)23-10-4-5-25(7-9(10)20)17-21-6-11(29-17)16(27)24(2)28-3/h6,9-10,22H,4-5,7H2,1-3H3,(H,23,26)/t9-,10+/m0/s1.

What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide?

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 464.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59406887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).