6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide

C37H35ClFN5O5 — CID 176932148

IUPAC6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide
SMILESCOc1cc(C#Cc2cccc(N3CCC(=O)NC3=O)c2Cl)ccc1-c1cc([C@H]2CCCN(C(C)=O)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12
InChIInChI=1S/C37H35ClFN5O5/c1-21(45)43-15-6-8-24(20-43)26-18-27(28-19-29(36(47)42(2)3)40-35(28)34(26)39)25-13-11-22(17-31(25)49-4)10-12-23-7-5-9-30(33(23)38)44-16-14-32(46)41-37(44)48/h5,7,9,11,13,17-19,24,40H,6,8,14-16,20H2,1-4H3,(H,41,46,48)/t24-/m0/s1
InChIKeyNJUUMHASQKRTTR-DEOSSOPVSA-N
MW684.17 g/mol
LogP5.91
Rot. Bonds5

About 6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide

6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide (PubChem CID 176932148) has the molecular formula C37H35ClFN5O5 and a molecular weight of 684.17 g/mol. Its IUPAC name is 6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide
PubChem CID176932148
Molecular FormulaC37H35ClFN5O5
Molecular Weight684.17 g/mol
Exact Mass683.23
IUPAC Name6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide
SMILESCOc1cc(C#Cc2cccc(N3CCC(=O)NC3=O)c2Cl)ccc1-c1cc([C@H]2CCCN(C(C)=O)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12
InChIInChI=1S/C37H35ClFN5O5/c1-21(45)43-15-6-8-24(20-43)26-18-27(28-19-29(36(47)42(2)3)40-35(28)34(26)39)25-13-11-22(17-31(25)49-4)10-12-23-7-5-9-30(33(23)38)44-16-14-32(46)41-37(44)48/h5,7,9,11,13,17-19,24,40H,6,8,14-16,20H2,1-4H3,(H,41,46,48)/t24-/m0/s1
InChIKeyNJUUMHASQKRTTR-DEOSSOPVSA-N
XLogP5.91
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.17
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide?
The IUPAC name of 6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide (CID 176932148) is 6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide?
The canonical SMILES for 6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide is COc1cc(C#Cc2cccc(N3CCC(=O)NC3=O)c2Cl)ccc1-c1cc([C@H]2CCCN(C(C)=O)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12.
What is the InChIKey of 6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide?
The InChIKey is NJUUMHASQKRTTR-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H35ClFN5O5/c1-21(45)43-15-6-8-24(20-43)26-18-27(28-19-29(36(47)42(2)3)40-35(28)34(26)39)25-13-11-22(17-31(25)49-4)10-12-23-7-5-9-30(33(23)38)44-16-14-32(46)41-37(44)48/h5,7,9,11,13,17-19,24,40H,6,8,14-16,20H2,1-4H3,(H,41,46,48)/t24-/m0/s1.
What are the key properties of 6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide?
6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide has a molecular weight of 684.17 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-acetylpiperidin-3-yl]-4-[4-[2-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethynyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 176932148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).