1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea

C19H21FN4O — CID 94991579

IUPAC1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
SMILESO=C(Nc1ccc(N2CCCC2)nc1)N[C@H]1C[C@H]1c1cccc(F)c1
InChIInChI=1S/C19H21FN4O/c20-14-5-3-4-13(10-14)16-11-17(16)23-19(25)22-15-6-7-18(21-12-15)24-8-1-2-9-24/h3-7,10,12,16-17H,1-2,8-9,11H2,(H2,22,23,25)/t16-,17-/m0/s1
InChIKeyKRNSVEFDYAKLNK-IRXDYDNUSA-N
MW340.40 g/mol
LogP3.50
Rot. Bonds4

About 1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea

1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea (PubChem CID 94991579) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
PubChem CID94991579
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
SMILESO=C(Nc1ccc(N2CCCC2)nc1)N[C@H]1C[C@H]1c1cccc(F)c1
InChIInChI=1S/C19H21FN4O/c20-14-5-3-4-13(10-14)16-11-17(16)23-19(25)22-15-6-7-18(21-12-15)24-8-1-2-9-24/h3-7,10,12,16-17H,1-2,8-9,11H2,(H2,22,23,25)/t16-,17-/m0/s1
InChIKeyKRNSVEFDYAKLNK-IRXDYDNUSA-N
XLogP3.50
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea?
The IUPAC name of 1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea (CID 94991579) is 1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea is O=C(Nc1ccc(N2CCCC2)nc1)N[C@H]1C[C@H]1c1cccc(F)c1.
What is the InChIKey of 1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea?
The InChIKey is KRNSVEFDYAKLNK-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H21FN4O/c20-14-5-3-4-13(10-14)16-11-17(16)23-19(25)22-15-6-7-18(21-12-15)24-8-1-2-9-24/h3-7,10,12,16-17H,1-2,8-9,11H2,(H2,22,23,25)/t16-,17-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea?
1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea has a molecular weight of 340.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea is sourced from PubChem (CID 94991579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).