4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one

C24H23ClF3N9O2 — CID 135341915

IUPAC4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(=O)CC4)nc3C(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C24H23ClF3N9O2/c1-14(11-36-13-31-34-35-36)39-21-8-15(2-7-19(21)25)16-9-29-23(30-10-16)32-20-12-37(33-22(20)24(26,27)28)17-3-5-18(38)6-4-17/h2,7-10,12-14,17H,3-6,11H2,1H3,(H,29,30,32)/t14-/m0/s1
InChIKeyQTLNTXBVOWKLJP-AWEZNQCLSA-N
MW561.96 g/mol
LogP4.89
Rot. Bonds8

About 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one

4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one (PubChem CID 135341915) has the molecular formula C24H23ClF3N9O2 and a molecular weight of 561.96 g/mol. Its IUPAC name is 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one
PubChem CID135341915
Molecular FormulaC24H23ClF3N9O2
Molecular Weight561.96 g/mol
Exact Mass561.16
IUPAC Name4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(=O)CC4)nc3C(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C24H23ClF3N9O2/c1-14(11-36-13-31-34-35-36)39-21-8-15(2-7-19(21)25)16-9-29-23(30-10-16)32-20-12-37(33-22(20)24(26,27)28)17-3-5-18(38)6-4-17/h2,7-10,12-14,17H,3-6,11H2,1H3,(H,29,30,32)/t14-/m0/s1
InChIKeyQTLNTXBVOWKLJP-AWEZNQCLSA-N
XLogP4.89
TPSA125.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.96
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one?
The IUPAC name of 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one (CID 135341915) is 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one?
The canonical SMILES for 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(=O)CC4)nc3C(F)(F)F)nc2)ccc1Cl.
What is the InChIKey of 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one?
The InChIKey is QTLNTXBVOWKLJP-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23ClF3N9O2/c1-14(11-36-13-31-34-35-36)39-21-8-15(2-7-19(21)25)16-9-29-23(30-10-16)32-20-12-37(33-22(20)24(26,27)28)17-3-5-18(38)6-4-17/h2,7-10,12-14,17H,3-6,11H2,1H3,(H,29,30,32)/t14-/m0/s1.
What are the key properties of 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one?
4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one has a molecular weight of 561.96 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one is sourced from PubChem (CID 135341915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).