(2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C21H19ClF3N5O2 — CID 168934635

IUPAC(2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCOc1cccc(C(=O)N2CCc3c(nn(C)c3-c3ccnc(C(F)(F)F)n3)[C@@H]2C)c1Cl
InChIInChI=1S/C21H19ClF3N5O2/c1-11-17-13(8-10-30(11)19(31)12-5-4-6-15(32-3)16(12)22)18(29(2)28-17)14-7-9-26-20(27-14)21(23,24)25/h4-7,9,11H,8,10H2,1-3H3/t11-/m0/s1
InChIKeyWZVOBHXHDPYDNN-NSHDSACASA-N
MW465.86 g/mol
LogP4.32
Rot. Bonds3

About (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

(2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 168934635) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID168934635
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC Name(2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCOc1cccc(C(=O)N2CCc3c(nn(C)c3-c3ccnc(C(F)(F)F)n3)[C@@H]2C)c1Cl
InChIInChI=1S/C21H19ClF3N5O2/c1-11-17-13(8-10-30(11)19(31)12-5-4-6-15(32-3)16(12)22)18(29(2)28-17)14-7-9-26-20(27-14)21(23,24)25/h4-7,9,11H,8,10H2,1-3H3/t11-/m0/s1
InChIKeyWZVOBHXHDPYDNN-NSHDSACASA-N
XLogP4.32
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 168934635) is (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is COc1cccc(C(=O)N2CCc3c(nn(C)c3-c3ccnc(C(F)(F)F)n3)[C@@H]2C)c1Cl.
What is the InChIKey of (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is WZVOBHXHDPYDNN-NSHDSACASA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c1-11-17-13(8-10-30(11)19(31)12-5-4-6-15(32-3)16(12)22)18(29(2)28-17)14-7-9-26-20(27-14)21(23,24)25/h4-7,9,11H,8,10H2,1-3H3/t11-/m0/s1.
What are the key properties of (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
(2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 465.86 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 168934635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).