1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea

About 1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea

1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea (PubChem CID 175820812) has the molecular formula C27H31F3N4OS and a molecular weight of 516.63 g/mol. Its IUPAC name is 1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name	1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea
PubChem CID	175820812
Molecular Formula	C27H31F3N4OS
Molecular Weight	516.63 g/mol
Exact Mass	516.22
IUPAC Name	1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea
SMILES	Cc1ccc(C(C)(C)N2CC[C@@](CCc3ccc(F)s3)(C(F)(F)NC(=O)Nc3ccccc3)C2)cn1
InChI	InChI=1S/C27H31F3N4OS/c1-19-9-10-20(17-31-19)25(2,3)34-16-15-26(18-34,14-13-22-11-12-23(28)36-22)27(29,30)33-24(35)32-21-7-5-4-6-8-21/h4-12,17H,13-16,18H2,1-3H3,(H2,32,33,35)/t26-/m1/s1
InChIKey	UCXJXGLBNVVSIK-AREMUKBSSA-N
XLogP	6.57
TPSA	57.26 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea?

The IUPAC name of 1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea (CID 175820812) is 1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea.

What is the SMILES notation for 1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea?

The canonical SMILES for 1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea is Cc1ccc(C(C)(C)N2CC[C@@](CCc3ccc(F)s3)(C(F)(F)NC(=O)Nc3ccccc3)C2)cn1.

What is the InChIKey of 1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea?

The InChIKey is UCXJXGLBNVVSIK-AREMUKBSSA-N. The full InChI is InChI=1S/C27H31F3N4OS/c1-19-9-10-20(17-31-19)25(2,3)34-16-15-26(18-34,14-13-22-11-12-23(28)36-22)27(29,30)33-24(35)32-21-7-5-4-6-8-21/h4-12,17H,13-16,18H2,1-3H3,(H2,32,33,35)/t26-/m1/s1.

What are the key properties of 1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea?

1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea has a molecular weight of 516.63 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[difluoro-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-phenylurea is sourced from PubChem (CID 175820812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).