(1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]

C19H22ClF2N3O — CID 169138049

IUPAC(1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnn(C(F)F)c1)OCCc1ccc(Cl)cc12
InChIInChI=1S/C19H22ClF2N3O/c1-13-9-19(17-8-16(20)3-2-15(17)4-7-26-19)5-6-24(13)11-14-10-23-25(12-14)18(21)22/h2-3,8,10,12-13,18H,4-7,9,11H2,1H3/t13-,19+/m0/s1
InChIKeyPRORWAFMIKEWBZ-ORAYPTAESA-N
MW381.85 g/mol
LogP4.38
Rot. Bonds3

About (1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]

(1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 169138049) has the molecular formula C19H22ClF2N3O and a molecular weight of 381.85 g/mol. Its IUPAC name is (1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name(1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID169138049
Molecular FormulaC19H22ClF2N3O
Molecular Weight381.85 g/mol
Exact Mass381.14
IUPAC Name(1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnn(C(F)F)c1)OCCc1ccc(Cl)cc12
InChIInChI=1S/C19H22ClF2N3O/c1-13-9-19(17-8-16(20)3-2-15(17)4-7-26-19)5-6-24(13)11-14-10-23-25(12-14)18(21)22/h2-3,8,10,12-13,18H,4-7,9,11H2,1H3/t13-,19+/m0/s1
InChIKeyPRORWAFMIKEWBZ-ORAYPTAESA-N
XLogP4.38
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of (1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 169138049) is (1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for (1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for (1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] is C[C@H]1C[C@@]2(CCN1Cc1cnn(C(F)F)c1)OCCc1ccc(Cl)cc12.
What is the InChIKey of (1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is PRORWAFMIKEWBZ-ORAYPTAESA-N. The full InChI is InChI=1S/C19H22ClF2N3O/c1-13-9-19(17-8-16(20)3-2-15(17)4-7-26-19)5-6-24(13)11-14-10-23-25(12-14)18(21)22/h2-3,8,10,12-13,18H,4-7,9,11H2,1H3/t13-,19+/m0/s1.
What are the key properties of (1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
(1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 381.85 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2'S)-7-chloro-1'-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 169138049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).