5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride

C23H25Cl2F3N10O — CID 135341931

IUPAC5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCNCC4)nc3C(F)(F)F)nc2)ccc1Cl.Cl
InChIInChI=1S/C23H24ClF3N10O.ClH/c1-14(11-36-13-31-34-35-36)38-20-8-15(2-3-18(20)24)16-9-29-22(30-10-16)32-19-12-37(17-4-6-28-7-5-17)33-21(19)23(25,26)27;/h2-3,8-10,12-14,17,28H,4-7,11H2,1H3,(H,29,30,32);1H/t14-;/m0./s1
InChIKeyXPRCCSXRMHQMIU-UQKRIMTDSA-N
MW585.42 g/mol
LogP4.56
Rot. Bonds8

About 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride (PubChem CID 135341931) has the molecular formula C23H25Cl2F3N10O and a molecular weight of 585.42 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride
PubChem CID135341931
Molecular FormulaC23H25Cl2F3N10O
Molecular Weight585.42 g/mol
Exact Mass584.15
IUPAC Name5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCNCC4)nc3C(F)(F)F)nc2)ccc1Cl.Cl
InChIInChI=1S/C23H24ClF3N10O.ClH/c1-14(11-36-13-31-34-35-36)38-20-8-15(2-3-18(20)24)16-9-29-22(30-10-16)32-19-12-37(17-4-6-28-7-5-17)33-21(19)23(25,26)27;/h2-3,8-10,12-14,17,28H,4-7,11H2,1H3,(H,29,30,32);1H/t14-;/m0./s1
InChIKeyXPRCCSXRMHQMIU-UQKRIMTDSA-N
XLogP4.56
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride with MolForge

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Related Compounds

7-(8-Azabicyclo[3.2.1]oct-3-yl)-3-(4-chloro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 44226026
4-Chloro-6-[1-(difluoromethyl)-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
CID 166101792
(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
6-[4-Chloro-3-(difluoromethoxy)phenyl]-1-(pyrimidin-5-ylmethyl)pyrazolo[4,3-b]pyridine
CID 155399971
US20240239774, Example 91
CID 166101455
US20240239774, Example 135
CID 166101475
US20240239774, Example 124
CID 166101495
US20240239774, Example 145
CID 166101634
US20240239774, Example 81
CID 166101700
US20240239774, Example 87
CID 166101832
3-(4-chloro-3-methoxyphenyl)-7-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 59177949
3-(4-chloro-3-methoxyphenyl)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 66876968

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride?
The IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride (CID 135341931) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCNCC4)nc3C(F)(F)F)nc2)ccc1Cl.Cl.
What is the InChIKey of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride?
The InChIKey is XPRCCSXRMHQMIU-UQKRIMTDSA-N. The full InChI is InChI=1S/C23H24ClF3N10O.ClH/c1-14(11-36-13-31-34-35-36)38-20-8-15(2-3-18(20)24)16-9-29-22(30-10-16)32-19-12-37(17-4-6-28-7-5-17)33-21(19)23(25,26)27;/h2-3,8-10,12-14,17,28H,4-7,11H2,1H3,(H,29,30,32);1H/t14-;/m0./s1.
What are the key properties of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride?
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride has a molecular weight of 585.42 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 135341931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).