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

C21H21ClF3N9O2 — CID 146305163

IUPAC(2S)-2-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn([C@@H](C)CO)nc3C(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C21H21ClF3N9O2/c1-12(10-35)34-9-17(19(30-34)21(23,24)25)29-20-26-6-15(7-27-20)14-3-4-16(22)18(5-14)36-13(2)8-33-11-28-31-32-33/h3-7,9,11-13,35H,8,10H2,1-2H3,(H,26,27,29)/t12-,13-/m0/s1
InChIKeyLSIWGAHABKCMTP-STQMWFEESA-N
MW523.91 g/mol
LogP3.76
Rot. Bonds9

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

(2S)-2-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol (PubChem CID 146305163) has the molecular formula C21H21ClF3N9O2 and a molecular weight of 523.91 g/mol. Its IUPAC name is (2S)-2-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
PubChem CID146305163
Molecular FormulaC21H21ClF3N9O2
Molecular Weight523.91 g/mol
Exact Mass523.15
IUPAC Name(2S)-2-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn([C@@H](C)CO)nc3C(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C21H21ClF3N9O2/c1-12(10-35)34-9-17(19(30-34)21(23,24)25)29-20-26-6-15(7-27-20)14-3-4-16(22)18(5-14)36-13(2)8-33-11-28-31-32-33/h3-7,9,11-13,35H,8,10H2,1-2H3,(H,26,27,29)/t12-,13-/m0/s1
InChIKeyLSIWGAHABKCMTP-STQMWFEESA-N
XLogP3.76
TPSA128.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.91
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

CID 166101565
CID 166101565
[(3S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol
CID 166101959
(9S)-5-chloro-3-fluoro-7-oxa-13,16,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
CID 137215031
US11267811, Example A79
CID 138517043
US20240239774, Example 145
CID 166101634
US20240239774, Example 81
CID 166101700
2-{2-[7-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-1H-pyrazolo[4,3-d]pyrimidin-1-yl]ethoxy}ethanol
CID 57597204
1-[6-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol
CID 135341890
1-[6-[4-[[5-[4-Chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol
CID 135341891
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
CID 135341892
5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
CID 135341893
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(oxan-4-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine
CID 135341900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The IUPAC name of (2S)-2-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol (CID 146305163) is (2S)-2-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn([C@@H](C)CO)nc3C(F)(F)F)nc2)ccc1Cl.
What is the InChIKey of (2S)-2-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
The InChIKey is LSIWGAHABKCMTP-STQMWFEESA-N. The full InChI is InChI=1S/C21H21ClF3N9O2/c1-12(10-35)34-9-17(19(30-34)21(23,24)25)29-20-26-6-15(7-27-20)14-3-4-16(22)18(5-14)36-13(2)8-33-11-28-31-32-33/h3-7,9,11-13,35H,8,10H2,1-2H3,(H,26,27,29)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol?
(2S)-2-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol has a molecular weight of 523.91 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 146305163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).