4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide

C19H17ClFN5O — CID 56639753

IUPAC4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(N[C@@H]3CNC[C@H]3c3ccc(Cl)c(F)c3)ncnc12
InChIInChI=1S/C19H17ClFN5O/c20-14-5-4-10(6-15(14)21)13-7-23-8-16(13)26-19-12-3-1-2-11(18(22)27)17(12)24-9-25-19/h1-6,9,13,16,23H,7-8H2,(H2,22,27)(H,24,25,26)/t13-,16+/m0/s1
InChIKeyTWLOGOJQVYNOKW-XJKSGUPXSA-N
MW385.83 g/mol
LogP2.69
Rot. Bonds4

About 4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide

4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide (PubChem CID 56639753) has the molecular formula C19H17ClFN5O and a molecular weight of 385.83 g/mol. Its IUPAC name is 4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
PubChem CID56639753
Molecular FormulaC19H17ClFN5O
Molecular Weight385.83 g/mol
Exact Mass385.11
IUPAC Name4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(N[C@@H]3CNC[C@H]3c3ccc(Cl)c(F)c3)ncnc12
InChIInChI=1S/C19H17ClFN5O/c20-14-5-4-10(6-15(14)21)13-7-23-8-16(13)26-19-12-3-1-2-11(18(22)27)17(12)24-9-25-19/h1-6,9,13,16,23H,7-8H2,(H2,22,27)(H,24,25,26)/t13-,16+/m0/s1
InChIKeyTWLOGOJQVYNOKW-XJKSGUPXSA-N
XLogP2.69
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide (CID 56639753) is 4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(N[C@@H]3CNC[C@H]3c3ccc(Cl)c(F)c3)ncnc12.
What is the InChIKey of 4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The InChIKey is TWLOGOJQVYNOKW-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H17ClFN5O/c20-14-5-4-10(6-15(14)21)13-7-23-8-16(13)26-19-12-3-1-2-11(18(22)27)17(12)24-9-25-19/h1-6,9,13,16,23H,7-8H2,(H2,22,27)(H,24,25,26)/t13-,16+/m0/s1.
What are the key properties of 4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide has a molecular weight of 385.83 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 56639753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).