(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide

C24H19F3N4O3 — CID 177351572

IUPAC(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide
SMILESC[C@H](NC(=O)[C@H](Cc1cccnc1)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F
InChIInChI=1S/C24H19F3N4O3/c1-13(17-6-4-16(26)11-19(17)27)29-22(32)21(9-14-3-2-8-28-12-14)31-23(33)18-10-15(25)5-7-20(18)30-24(31)34/h2-8,10-13,21H,9H2,1H3,(H,29,32)(H,30,34)/t13-,21-/m0/s1
InChIKeyDJTGJPSMSRFJMH-ZSEKCTLFSA-N
MW468.44 g/mol
LogP3.16
Rot. Bonds6

About (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide

(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide (PubChem CID 177351572) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide
PubChem CID177351572
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Name(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide
SMILESC[C@H](NC(=O)[C@H](Cc1cccnc1)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F
InChIInChI=1S/C24H19F3N4O3/c1-13(17-6-4-16(26)11-19(17)27)29-22(32)21(9-14-3-2-8-28-12-14)31-23(33)18-10-15(25)5-7-20(18)30-24(31)34/h2-8,10-13,21H,9H2,1H3,(H,29,32)(H,30,34)/t13-,21-/m0/s1
InChIKeyDJTGJPSMSRFJMH-ZSEKCTLFSA-N
XLogP3.16
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide?
The IUPAC name of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide (CID 177351572) is (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide is C[C@H](NC(=O)[C@H](Cc1cccnc1)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F.
What is the InChIKey of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide?
The InChIKey is DJTGJPSMSRFJMH-ZSEKCTLFSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c1-13(17-6-4-16(26)11-19(17)27)29-22(32)21(9-14-3-2-8-28-12-14)31-23(33)18-10-15(25)5-7-20(18)30-24(31)34/h2-8,10-13,21H,9H2,1H3,(H,29,32)(H,30,34)/t13-,21-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide?
(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide has a molecular weight of 468.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 177351572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).