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

C25H28F2N4O2 — CID 16727301

IUPAC2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)C)C3)nc(-c3ccccc3C(F)F)nc2c1
InChIInChI=1S/C25H28F2N4O2/c1-15(2)14-33-25(32)28-17-10-11-31(13-17)24-20-9-8-16(3)12-21(20)29-23(30-24)19-7-5-4-6-18(19)22(26)27/h4-9,12,15,17,22H,10-11,13-14H2,1-3H3,(H,28,32)/t17-/m1/s1
InChIKeyINQCPWWBUCFFHT-QGZVFWFLSA-N
MW454.52 g/mol
LogP5.50
Rot. Bonds6

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

2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 16727301) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID16727301
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)C)C3)nc(-c3ccccc3C(F)F)nc2c1
InChIInChI=1S/C25H28F2N4O2/c1-15(2)14-33-25(32)28-17-10-11-31(13-17)24-20-9-8-16(3)12-21(20)29-23(30-24)19-7-5-4-6-18(19)22(26)27/h4-9,12,15,17,22H,10-11,13-14H2,1-3H3,(H,28,32)/t17-/m1/s1
InChIKeyINQCPWWBUCFFHT-QGZVFWFLSA-N
XLogP5.50
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate (CID 16727301) is 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate is Cc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)C)C3)nc(-c3ccccc3C(F)F)nc2c1.
What is the InChIKey of 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is INQCPWWBUCFFHT-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-15(2)14-33-25(32)28-17-10-11-31(13-17)24-20-9-8-16(3)12-21(20)29-23(30-24)19-7-5-4-6-18(19)22(26)27/h4-9,12,15,17,22H,10-11,13-14H2,1-3H3,(H,28,32)/t17-/m1/s1.
What are the key properties of 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 454.52 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 16727301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).