(2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid

C30H30F3N5O2 — CID 10460204

IUPAC(2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Nc2nc(CN3CCC[C@H]3C(=O)O)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C30H30F3N5O2/c1-29(2,3)19-9-11-20(12-10-19)35-27-21-13-8-18(26-22(30(31,32)33)6-4-14-34-26)16-23(21)36-25(37-27)17-38-15-5-7-24(38)28(39)40/h4,6,8-14,16,24H,5,7,15,17H2,1-3H3,(H,39,40)(H,35,36,37)/t24-/m0/s1
InChIKeyNDUAQQJHUQLTKZ-DEOSSOPVSA-N
MW549.60 g/mol
LogP6.80
Rot. Bonds6

About (2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 10460204) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is (2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID10460204
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC Name(2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Nc2nc(CN3CCC[C@H]3C(=O)O)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C30H30F3N5O2/c1-29(2,3)19-9-11-20(12-10-19)35-27-21-13-8-18(26-22(30(31,32)33)6-4-14-34-26)16-23(21)36-25(37-27)17-38-15-5-7-24(38)28(39)40/h4,6,8-14,16,24H,5,7,15,17H2,1-3H3,(H,39,40)(H,35,36,37)/t24-/m0/s1
InChIKeyNDUAQQJHUQLTKZ-DEOSSOPVSA-N
XLogP6.80
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid (CID 10460204) is (2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid is CC(C)(C)c1ccc(Nc2nc(CN3CCC[C@H]3C(=O)O)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1.
What is the InChIKey of (2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NDUAQQJHUQLTKZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-29(2,3)19-9-11-20(12-10-19)35-27-21-13-8-18(26-22(30(31,32)33)6-4-14-34-26)16-23(21)36-25(37-27)17-38-15-5-7-24(38)28(39)40/h4,6,8-14,16,24H,5,7,15,17H2,1-3H3,(H,39,40)(H,35,36,37)/t24-/m0/s1.
What are the key properties of (2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 549.60 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10460204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).