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

C29H32ClF5N10O — CID 160693240

IUPAC5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5CCC(F)(F)CC5)CC4)nc3C(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C29H32ClF5N10O/c1-18(15-44-17-38-41-42-44)46-25-12-19(2-3-23(25)30)20-13-36-27(37-14-20)39-24-16-45(40-26(24)29(33,34)35)22-6-10-43(11-7-22)21-4-8-28(31,32)9-5-21/h2-3,12-14,16-18,21-22H,4-11,15H2,1H3,(H,36,37,39)/t18-/m0/s1
InChIKeyRPRHHFXMENRXMC-SFHVURJKSA-N
MW667.09 g/mol
LogP6.42
Rot. Bonds9

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

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 160693240) has the molecular formula C29H32ClF5N10O and a molecular weight of 667.09 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine
PubChem CID160693240
Molecular FormulaC29H32ClF5N10O
Molecular Weight667.09 g/mol
Exact Mass666.24
IUPAC Name5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5CCC(F)(F)CC5)CC4)nc3C(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C29H32ClF5N10O/c1-18(15-44-17-38-41-42-44)46-25-12-19(2-3-23(25)30)20-13-36-27(37-14-20)39-24-16-45(40-26(24)29(33,34)35)22-6-10-43(11-7-22)21-4-8-28(31,32)9-5-21/h2-3,12-14,16-18,21-22H,4-11,15H2,1H3,(H,36,37,39)/t18-/m0/s1
InChIKeyRPRHHFXMENRXMC-SFHVURJKSA-N
XLogP6.42
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.09
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
US11530210, Example 279
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
3-(4-Chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 72535780

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine (CID 160693240) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5CCC(F)(F)CC5)CC4)nc3C(F)(F)F)nc2)ccc1Cl.
What is the InChIKey of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is RPRHHFXMENRXMC-SFHVURJKSA-N. The full InChI is InChI=1S/C29H32ClF5N10O/c1-18(15-44-17-38-41-42-44)46-25-12-19(2-3-23(25)30)20-13-36-27(37-14-20)39-24-16-45(40-26(24)29(33,34)35)22-6-10-43(11-7-22)21-4-8-28(31,32)9-5-21/h2-3,12-14,16-18,21-22H,4-11,15H2,1H3,(H,36,37,39)/t18-/m0/s1.
What are the key properties of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine?
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 667.09 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 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-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 160693240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).