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

C25H30F2N4O2 — CID 159801682

IUPAC2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate;molecular hydrogen
SMILESCc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)C)C3)nc(-c3ccccc3C(F)F)nc2c1.[H][H]
InChIInChI=1S/C25H28F2N4O2.H2/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);1H/t17-;/m1./s1
InChIKeyNJWHAMXRHFDRBO-UNTBIKODSA-N
MW456.54 g/mol
LogP5.75
Rot. Bonds6

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

2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate;molecular hydrogen (PubChem CID 159801682) has the molecular formula C25H30F2N4O2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Name2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate;molecular hydrogen
PubChem CID159801682
Molecular FormulaC25H30F2N4O2
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate;molecular hydrogen
SMILESCc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)C)C3)nc(-c3ccccc3C(F)F)nc2c1.[H][H]
InChIInChI=1S/C25H28F2N4O2.H2/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);1H/t17-;/m1./s1
InChIKeyNJWHAMXRHFDRBO-UNTBIKODSA-N
XLogP5.75
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.75
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;molecular hydrogen?
The IUPAC name of 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate;molecular hydrogen (CID 159801682) is 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate;molecular hydrogen.
What is the SMILES notation for 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate;molecular hydrogen?
The canonical SMILES for 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate;molecular hydrogen is Cc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)C)C3)nc(-c3ccccc3C(F)F)nc2c1.[H][H].
What is the InChIKey of 2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate;molecular hydrogen?
The InChIKey is NJWHAMXRHFDRBO-UNTBIKODSA-N. The full InChI is InChI=1S/C25H28F2N4O2.H2/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);1H/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;molecular hydrogen?
2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate;molecular hydrogen has a molecular weight of 456.54 g/mol, XLogP of 5.75, 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;molecular hydrogen is sourced from PubChem (CID 159801682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).