6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one

C24H21ClF3N5O2 — CID 155369399

IUPAC6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
SMILESCCn1cc(-c2cc(Cl)cc3c(=O)n([C@H](c4cc(OC)ccn4)C4CC4)cnc23)c(C(F)(F)F)n1
InChIInChI=1S/C24H21ClF3N5O2/c1-3-32-11-18(22(31-32)24(26,27)28)16-8-14(25)9-17-20(16)30-12-33(23(17)34)21(13-4-5-13)19-10-15(35-2)6-7-29-19/h6-13,21H,3-5H2,1-2H3/t21-/m0/s1
InChIKeyYZXDSDZNHCTVIP-NRFANRHFSA-N
MW503.91 g/mol
LogP5.36
Rot. Bonds6

About 6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one

6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one (PubChem CID 155369399) has the molecular formula C24H21ClF3N5O2 and a molecular weight of 503.91 g/mol. Its IUPAC name is 6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
PubChem CID155369399
Molecular FormulaC24H21ClF3N5O2
Molecular Weight503.91 g/mol
Exact Mass503.13
IUPAC Name6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
SMILESCCn1cc(-c2cc(Cl)cc3c(=O)n([C@H](c4cc(OC)ccn4)C4CC4)cnc23)c(C(F)(F)F)n1
InChIInChI=1S/C24H21ClF3N5O2/c1-3-32-11-18(22(31-32)24(26,27)28)16-8-14(25)9-17-20(16)30-12-33(23(17)34)21(13-4-5-13)19-10-15(35-2)6-7-29-19/h6-13,21H,3-5H2,1-2H3/t21-/m0/s1
InChIKeyYZXDSDZNHCTVIP-NRFANRHFSA-N
XLogP5.36
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one (CID 155369399) is 6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one is CCn1cc(-c2cc(Cl)cc3c(=O)n([C@H](c4cc(OC)ccn4)C4CC4)cnc23)c(C(F)(F)F)n1.
What is the InChIKey of 6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?
The InChIKey is YZXDSDZNHCTVIP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2/c1-3-32-11-18(22(31-32)24(26,27)28)16-8-14(25)9-17-20(16)30-12-33(23(17)34)21(13-4-5-13)19-10-15(35-2)6-7-29-19/h6-13,21H,3-5H2,1-2H3/t21-/m0/s1.
What are the key properties of 6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?
6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one has a molecular weight of 503.91 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one is sourced from PubChem (CID 155369399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).