2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

C29H29F4N5O4 — CID 176755766

IUPAC2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCOc1cc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)C[C@H]2C)ccn1
InChIInChI=1S/C29H29F4N5O4/c1-17-16-36(11-12-37(17)19-9-10-34-25(14-19)42-3)28-35-27-20(5-4-6-21(27)30)22(15-26(39)40)38(28)23-13-18(29(31,32)33)7-8-24(23)41-2/h4-10,13-14,17,22H,11-12,15-16H2,1-3H3,(H,39,40)/t17-,22+/m1/s1
InChIKeyLHEQTZKAZOZJFI-VGSWGCGISA-N
MW587.57 g/mol
LogP5.49
Rot. Bonds6

About 2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 176755766) has the molecular formula C29H29F4N5O4 and a molecular weight of 587.57 g/mol. Its IUPAC name is 2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
PubChem CID176755766
Molecular FormulaC29H29F4N5O4
Molecular Weight587.57 g/mol
Exact Mass587.22
IUPAC Name2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCOc1cc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)C[C@H]2C)ccn1
InChIInChI=1S/C29H29F4N5O4/c1-17-16-36(11-12-37(17)19-9-10-34-25(14-19)42-3)28-35-27-20(5-4-6-21(27)30)22(15-26(39)40)38(28)23-13-18(29(31,32)33)7-8-24(23)41-2/h4-10,13-14,17,22H,11-12,15-16H2,1-3H3,(H,39,40)/t17-,22+/m1/s1
InChIKeyLHEQTZKAZOZJFI-VGSWGCGISA-N
XLogP5.49
TPSA90.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 176755766) is 2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is COc1cc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)C[C@H]2C)ccn1.
What is the InChIKey of 2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The InChIKey is LHEQTZKAZOZJFI-VGSWGCGISA-N. The full InChI is InChI=1S/C29H29F4N5O4/c1-17-16-36(11-12-37(17)19-9-10-34-25(14-19)42-3)28-35-27-20(5-4-6-21(27)30)22(15-26(39)40)38(28)23-13-18(29(31,32)33)7-8-24(23)41-2/h4-10,13-14,17,22H,11-12,15-16H2,1-3H3,(H,39,40)/t17-,22+/m1/s1.
What are the key properties of 2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 587.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 176755766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).