[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid

C25H28F2N4O2 — CID 66616518

IUPAC[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid
SMILESCc1ccc2c(N3CC[C@@H](N(CC(C)C)C(=O)O)C3)nc(-c3ccccc3C(F)F)nc2c1
InChIInChI=1S/C25H28F2N4O2/c1-15(2)13-31(25(32)33)17-10-11-30(14-17)24-20-9-8-16(3)12-21(20)28-23(29-24)19-7-5-4-6-18(19)22(26)27/h4-9,12,15,17,22H,10-11,13-14H2,1-3H3,(H,32,33)/t17-/m1/s1
InChIKeyKTRQLBMQVWWCCZ-QGZVFWFLSA-N
MW454.52 g/mol
LogP5.76
Rot. Bonds6

About [(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid

[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid (PubChem CID 66616518) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is [(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid
PubChem CID66616518
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid
SMILESCc1ccc2c(N3CC[C@@H](N(CC(C)C)C(=O)O)C3)nc(-c3ccccc3C(F)F)nc2c1
InChIInChI=1S/C25H28F2N4O2/c1-15(2)13-31(25(32)33)17-10-11-30(14-17)24-20-9-8-16(3)12-21(20)28-23(29-24)19-7-5-4-6-18(19)22(26)27/h4-9,12,15,17,22H,10-11,13-14H2,1-3H3,(H,32,33)/t17-/m1/s1
InChIKeyKTRQLBMQVWWCCZ-QGZVFWFLSA-N
XLogP5.76
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid?
The IUPAC name of [(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid (CID 66616518) is [(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid.
What is the SMILES notation for [(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid?
The canonical SMILES for [(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid is Cc1ccc2c(N3CC[C@@H](N(CC(C)C)C(=O)O)C3)nc(-c3ccccc3C(F)F)nc2c1.
What is the InChIKey of [(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid?
The InChIKey is KTRQLBMQVWWCCZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-15(2)13-31(25(32)33)17-10-11-30(14-17)24-20-9-8-16(3)12-21(20)28-23(29-24)19-7-5-4-6-18(19)22(26)27/h4-9,12,15,17,22H,10-11,13-14H2,1-3H3,(H,32,33)/t17-/m1/s1.
What are the key properties of [(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid?
[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid has a molecular weight of 454.52 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid is sourced from PubChem (CID 66616518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).