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

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

1-[1-fluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-3-propan-2-ylurea (PubChem CID 175820834) has the molecular formula C25H36F2N4OS and a molecular weight of 478.65 g/mol. Its IUPAC name is 1-[1-fluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name	1-[1-fluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-3-propan-2-ylurea
PubChem CID	175820834
Molecular Formula	C25H36F2N4OS
Molecular Weight	478.65 g/mol
Exact Mass	478.26
IUPAC Name	1-[1-fluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-3-propan-2-ylurea
SMILES	Cc1ccc(C(C)(C)N2CC[C@@](CCc3ccc(F)s3)(C(C)(F)NC(=O)NC(C)C)C2)cn1
InChI	InChI=1S/C25H36F2N4OS/c1-17(2)29-22(32)30-24(6,27)25(12-11-20-9-10-21(26)33-20)13-14-31(16-25)23(4,5)19-8-7-18(3)28-15-19/h7-10,15,17H,11-14,16H2,1-6H3,(H2,29,30,32)/t24?,25-/m1/s1
InChIKey	SPPGMLZNBDSVGI-WUBHUQEYSA-N
XLogP	5.54
TPSA	57.26 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.65
LogP ≤ 5	5.54
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-[1-fluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-3-propan-2-ylurea?

The IUPAC name of 1-[1-fluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-3-propan-2-ylurea (CID 175820834) is 1-[1-fluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-3-propan-2-ylurea.

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

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

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

The InChIKey is SPPGMLZNBDSVGI-WUBHUQEYSA-N. The full InChI is InChI=1S/C25H36F2N4OS/c1-17(2)29-22(32)30-24(6,27)25(12-11-20-9-10-21(26)33-20)13-14-31(16-25)23(4,5)19-8-7-18(3)28-15-19/h7-10,15,17H,11-14,16H2,1-6H3,(H2,29,30,32)/t24?,25-/m1/s1.

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

1-[1-fluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-3-propan-2-ylurea has a molecular weight of 478.65 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-fluoro-1-[(3R)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 175820834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).