1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea

C20H18F3N5O — CID 100676372

IUPAC1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1CCN(c2nc(C(F)F)nc3ccccc23)C1
InChIInChI=1S/C20H18F3N5O/c21-12-5-7-13(8-6-12)24-20(29)25-14-9-10-28(11-14)19-15-3-1-2-4-16(15)26-18(27-19)17(22)23/h1-8,14,17H,9-11H2,(H2,24,25,29)/t14-/m0/s1
InChIKeyCVRDLVXBMFDFRL-AWEZNQCLSA-N
MW401.39 g/mol
LogP4.11
Rot. Bonds4

About 1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea

1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 100676372) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID100676372
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1CCN(c2nc(C(F)F)nc3ccccc23)C1
InChIInChI=1S/C20H18F3N5O/c21-12-5-7-13(8-6-12)24-20(29)25-14-9-10-28(11-14)19-15-3-1-2-4-16(15)26-18(27-19)17(22)23/h1-8,14,17H,9-11H2,(H2,24,25,29)/t14-/m0/s1
InChIKeyCVRDLVXBMFDFRL-AWEZNQCLSA-N
XLogP4.11
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 100676372) is 1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)N[C@H]1CCN(c2nc(C(F)F)nc3ccccc23)C1.
What is the InChIKey of 1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is CVRDLVXBMFDFRL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18F3N5O/c21-12-5-7-13(8-6-12)24-20(29)25-14-9-10-28(11-14)19-15-3-1-2-4-16(15)26-18(27-19)17(22)23/h1-8,14,17H,9-11H2,(H2,24,25,29)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 401.39 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[2-(difluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 100676372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).