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

C29H34ClF3N10O3 — CID 135341900

IUPAC5-[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
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5CCOCC5)CC4)nc3OCC(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C29H34ClF3N10O3/c1-19(15-42-18-36-39-40-42)46-26-12-20(2-3-24(26)30)21-13-34-28(35-14-21)37-25-16-43(38-27(25)45-17-29(31,32)33)23-4-8-41(9-5-23)22-6-10-44-11-7-22/h2-3,12-14,16,18-19,22-23H,4-11,15,17H2,1H3,(H,34,35,37)/t19-/m0/s1
InChIKeyVQCKTHAMBHIOAB-IBGZPJMESA-N
MW663.11 g/mol
LogP4.95
Rot. Bonds11

About 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

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 (PubChem CID 135341900) has the molecular formula C29H34ClF3N10O3 and a molecular weight of 663.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID135341900
Molecular FormulaC29H34ClF3N10O3
Molecular Weight663.11 g/mol
Exact Mass662.25
IUPAC Name5-[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
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5CCOCC5)CC4)nc3OCC(F)(F)F)nc2)ccc1Cl
InChIInChI=1S/C29H34ClF3N10O3/c1-19(15-42-18-36-39-40-42)46-26-12-20(2-3-24(26)30)21-13-34-28(35-14-21)37-25-16-43(38-27(25)45-17-29(31,32)33)23-4-8-41(9-5-23)22-6-10-44-11-7-22/h2-3,12-14,16,18-19,22-23H,4-11,15,17H2,1H3,(H,34,35,37)/t19-/m0/s1
InChIKeyVQCKTHAMBHIOAB-IBGZPJMESA-N
XLogP4.95
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.11
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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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-(oxan-4-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)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-(oxan-4-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 135341900) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5CCOCC5)CC4)nc3OCC(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-(oxan-4-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is VQCKTHAMBHIOAB-IBGZPJMESA-N. The full InChI is InChI=1S/C29H34ClF3N10O3/c1-19(15-42-18-36-39-40-42)46-26-12-20(2-3-24(26)30)21-13-34-28(35-14-21)37-25-16-43(38-27(25)45-17-29(31,32)33)23-4-8-41(9-5-23)22-6-10-44-11-7-22/h2-3,12-14,16,18-19,22-23H,4-11,15,17H2,1H3,(H,34,35,37)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 663.11 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 13 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-(oxan-4-yl)piperidin-4-yl]-3-(2,2,2-trifluoroethoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 135341900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).