N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane

C32H34F5N5O2S — CID 153404131

IUPACN-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane
SMILESC=S(C)c1ccc2c(c1)CN(C=O)C2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1.CC1CC(F)(F)C1
InChIInChI=1S/C27H26F3N5O2S.C5H8F2/c1-38(2)22-9-10-23-18(11-22)15-34(16-36)24(23)25(37)33-20-12-31-26(32-13-20)35(21-7-8-21)14-17-3-5-19(6-4-17)27(28,29)30;1-4-2-5(6,7)3-4/h3-6,9-13,16,21,24H,1,7-8,14-15H2,2H3,(H,33,37);4H,2-3H2,1H3
InChIKeyWSCGXNSVNSDKCY-UHFFFAOYSA-N
MW647.71 g/mol
LogP7.06
Rot. Bonds8

About N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane

N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane (PubChem CID 153404131) has the molecular formula C32H34F5N5O2S and a molecular weight of 647.71 g/mol. Its IUPAC name is N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane.

Molecular Properties

Compound NameN-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane
PubChem CID153404131
Molecular FormulaC32H34F5N5O2S
Molecular Weight647.71 g/mol
Exact Mass647.24
IUPAC NameN-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane
SMILESC=S(C)c1ccc2c(c1)CN(C=O)C2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1.CC1CC(F)(F)C1
InChIInChI=1S/C27H26F3N5O2S.C5H8F2/c1-38(2)22-9-10-23-18(11-22)15-34(16-36)24(23)25(37)33-20-12-31-26(32-13-20)35(21-7-8-21)14-17-3-5-19(6-4-17)27(28,29)30;1-4-2-5(6,7)3-4/h3-6,9-13,16,21,24H,1,7-8,14-15H2,2H3,(H,33,37);4H,2-3H2,1H3
InChIKeyWSCGXNSVNSDKCY-UHFFFAOYSA-N
XLogP7.06
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.71
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane?
The IUPAC name of N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane (CID 153404131) is N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane.
What is the SMILES notation for N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane?
The canonical SMILES for N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane is C=S(C)c1ccc2c(c1)CN(C=O)C2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1.CC1CC(F)(F)C1.
What is the InChIKey of N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane?
The InChIKey is WSCGXNSVNSDKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2S.C5H8F2/c1-38(2)22-9-10-23-18(11-22)15-34(16-36)24(23)25(37)33-20-12-31-26(32-13-20)35(21-7-8-21)14-17-3-5-19(6-4-17)27(28,29)30;1-4-2-5(6,7)3-4/h3-6,9-13,16,21,24H,1,7-8,14-15H2,2H3,(H,33,37);4H,2-3H2,1H3.
What are the key properties of N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane?
N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane has a molecular weight of 647.71 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-formyl-5-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindole-1-carboxamide;1,1-difluoro-3-methylcyclobutane is sourced from PubChem (CID 153404131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).