2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

C34H31ClF3N7O2 — CID 75201935

IUPAC2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCC(n2c(-c3nc(N)ncc3C#Cc3cccc(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cc3c2CCNC3=O)CC1
InChIInChI=1S/C34H31ClF3N7O2/c1-44-13-10-24(11-14-44)45-28-9-12-40-32(47)25(28)18-29(45)31-22(19-41-33(39)43-31)6-5-20-3-2-4-21(15-20)16-30(46)42-23-7-8-27(35)26(17-23)34(36,37)38/h2-4,7-8,15,17-19,24H,9-14,16H2,1H3,(H,40,47)(H,42,46)(H2,39,41,43)
InChIKeyLGTDISCCVTYKRI-UHFFFAOYSA-N
MW662.12 g/mol
LogP5.33
Rot. Bonds5

About 2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 75201935) has the molecular formula C34H31ClF3N7O2 and a molecular weight of 662.12 g/mol. Its IUPAC name is 2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID75201935
Molecular FormulaC34H31ClF3N7O2
Molecular Weight662.12 g/mol
Exact Mass661.22
IUPAC Name2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCC(n2c(-c3nc(N)ncc3C#Cc3cccc(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cc3c2CCNC3=O)CC1
InChIInChI=1S/C34H31ClF3N7O2/c1-44-13-10-24(11-14-44)45-28-9-12-40-32(47)25(28)18-29(45)31-22(19-41-33(39)43-31)6-5-20-3-2-4-21(15-20)16-30(46)42-23-7-8-27(35)26(17-23)34(36,37)38/h2-4,7-8,15,17-19,24H,9-14,16H2,1H3,(H,40,47)(H,42,46)(H2,39,41,43)
InChIKeyLGTDISCCVTYKRI-UHFFFAOYSA-N
XLogP5.33
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.12
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 75201935) is 2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is CN1CCC(n2c(-c3nc(N)ncc3C#Cc3cccc(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cc3c2CCNC3=O)CC1.
What is the InChIKey of 2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LGTDISCCVTYKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF3N7O2/c1-44-13-10-24(11-14-44)45-28-9-12-40-32(47)25(28)18-29(45)31-22(19-41-33(39)43-31)6-5-20-3-2-4-21(15-20)16-30(46)42-23-7-8-27(35)26(17-23)34(36,37)38/h2-4,7-8,15,17-19,24H,9-14,16H2,1H3,(H,40,47)(H,42,46)(H2,39,41,43).
What are the key properties of 2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 662.12 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-amino-4-[1-(1-methylpiperidin-4-yl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 75201935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).