N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide

C23H22ClF4N5O — CID 71529078

About N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide

N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide (PubChem CID 71529078) has the molecular formula C23H22ClF4N5O and a molecular weight of 495.91 g/mol. Its IUPAC name is N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide
• PubChem CID: 71529078
• Molecular Formula: C23H22ClF4N5O
• Molecular Weight: 495.91 g/mol
• Exact Mass: 495.14
• IUPAC Name: N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide
• SMILES: C[C@H](Nc1ncc2ccc(C(=O)N[C@@H](c3ccc(Cl)c(F)c3)[C@@H]3CCCN3)cc2n1)C(F)(F)F
• InChI: InChI=1S/C23H22ClF4N5O/c1-12(23(26,27)28)31-22-30-11-15-5-4-14(10-19(15)32-22)21(34)33-20(18-3-2-8-29-18)13-6-7-16(24)17(25)9-13/h4-7,9-12,18,20,29H,2-3,8H2,1H3,(H,33,34)(H,30,31,32)/t12-,18-,20-/m0/s1
• InChIKey: IOOCGMZCMZXLSH-OPURJYLOSA-N
• XLogP: 5.01
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.91
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide?

The IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide (CID 71529078) is N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide.

What is the SMILES notation for N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide?

The canonical SMILES for N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide is C[C@H](Nc1ncc2ccc(C(=O)N[C@@H](c3ccc(Cl)c(F)c3)[C@@H]3CCCN3)cc2n1)C(F)(F)F.

What is the InChIKey of N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide?

The InChIKey is IOOCGMZCMZXLSH-OPURJYLOSA-N. The full InChI is InChI=1S/C23H22ClF4N5O/c1-12(23(26,27)28)31-22-30-11-15-5-4-14(10-19(15)32-22)21(34)33-20(18-3-2-8-29-18)13-6-7-16(24)17(25)9-13/h4-7,9-12,18,20,29H,2-3,8H2,1H3,(H,33,34)(H,30,31,32)/t12-,18-,20-/m0/s1.

What are the key properties of N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide?

N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide has a molecular weight of 495.91 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxamide is sourced from PubChem (CID 71529078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).