1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

C49H55ClFN9O5 — CID 176933662

IUPAC1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
SMILESCN(C)C(=O)c1cc2c(-c3ccc(C4CCCCC4)cc3)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.O=C1CCN(c2cc(C(=O)N3CCNCC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C34H38FN5O2.C15H17ClN4O3/c1-38(2)34(42)30-21-29-27(25-13-11-24(12-14-25)23-8-4-3-5-9-23)20-28(32(35)33(29)37-30)26-10-6-17-39(22-26)31(41)15-19-40-18-7-16-36-40;16-11-2-1-10(14(22)19-7-4-17-5-8-19)9-12(11)20-6-3-13(21)18-15(20)23/h7,10-14,16,18,20-21,23,37H,3-6,8-9,15,17,19,22H2,1-2H3;1-2,9,17H,3-8H2,(H,18,21,23)
InChIKeyHJGQKUJBYIFKQZ-UHFFFAOYSA-N
MW904.49 g/mol
LogP7.46
Rot. Bonds9

About 1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 176933662) has the molecular formula C49H55ClFN9O5 and a molecular weight of 904.49 g/mol. Its IUPAC name is 1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
PubChem CID176933662
Molecular FormulaC49H55ClFN9O5
Molecular Weight904.49 g/mol
Exact Mass903.40
IUPAC Name1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
SMILESCN(C)C(=O)c1cc2c(-c3ccc(C4CCCCC4)cc3)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.O=C1CCN(c2cc(C(=O)N3CCNCC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C34H38FN5O2.C15H17ClN4O3/c1-38(2)34(42)30-21-29-27(25-13-11-24(12-14-25)23-8-4-3-5-9-23)20-28(32(35)33(29)37-30)26-10-6-17-39(22-26)31(41)15-19-40-18-7-16-36-40;16-11-2-1-10(14(22)19-7-4-17-5-8-19)9-12(11)20-6-3-13(21)18-15(20)23/h7,10-14,16,18,20-21,23,37H,3-6,8-9,15,17,19,22H2,1-2H3;1-2,9,17H,3-8H2,(H,18,21,23)
InChIKeyHJGQKUJBYIFKQZ-UHFFFAOYSA-N
XLogP7.46
TPSA155.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.49
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

4-[4-[4-[[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 176933833
4-[4-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]azetidin-3-yl]piperazin-1-yl]-2,3-difluorophenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 176932068
4-[4-[2-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methylbenzoyl]-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 176933686
4-[4-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]piperidin-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 176932841
4-[4-[4-[[4-[5-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 176933422
4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 176931947
4-[4-[1-[4-(2,6-dioxopiperidin-3-yl)oxy-2-fluorophenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 176933860
4-(2-chloro-5-fluorophenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 177170654
4-[4-[1-[2-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 176932897
4-[4-[1-[[2-chloro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]methyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 176932019
4-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]ethynyl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 176932040
4-[2-cyano-4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 176933574

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of 1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (CID 176933662) is 1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is CN(C)C(=O)c1cc2c(-c3ccc(C4CCCCC4)cc3)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.O=C1CCN(c2cc(C(=O)N3CCNCC3)ccc2Cl)C(=O)N1.
What is the InChIKey of 1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The InChIKey is HJGQKUJBYIFKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O2.C15H17ClN4O3/c1-38(2)34(42)30-21-29-27(25-13-11-24(12-14-25)23-8-4-3-5-9-23)20-28(32(35)33(29)37-30)26-10-6-17-39(22-26)31(41)15-19-40-18-7-16-36-40;16-11-2-1-10(14(22)19-7-4-17-5-8-19)9-12(11)20-6-3-13(21)18-15(20)23/h7,10-14,16,18,20-21,23,37H,3-6,8-9,15,17,19,22H2,1-2H3;1-2,9,17H,3-8H2,(H,18,21,23).
What are the key properties of 1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide has a molecular weight of 904.49 g/mol, XLogP of 7.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(piperazine-1-carbonyl)phenyl]-1,3-diazinane-2,4-dione;4-(4-cyclohexylphenyl)-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 176933662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).