N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide

C38H40F3N9O2 — CID 140694661

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4ccc(C#Cc5cnc(NC)nc5-c5cc6c(n5C)CCNC6=O)cc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C38H40F3N9O2/c1-4-48-15-17-49(18-16-48)23-27-9-10-28(20-30(27)38(39,40)41)45-37(52)50-14-12-25-7-5-24(19-32(25)50)6-8-26-22-44-36(42-2)46-34(26)33-21-29-31(47(33)3)11-13-43-35(29)51/h5,7,9-10,19-22H,4,11-18,23H2,1-3H3,(H,43,51)(H,45,52)(H,42,44,46)
InChIKeyMONKMBKJACFGMJ-UHFFFAOYSA-N
MW711.79 g/mol
LogP4.96
Rot. Bonds6

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide (PubChem CID 140694661) has the molecular formula C38H40F3N9O2 and a molecular weight of 711.79 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide
PubChem CID140694661
Molecular FormulaC38H40F3N9O2
Molecular Weight711.79 g/mol
Exact Mass711.33
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4ccc(C#Cc5cnc(NC)nc5-c5cc6c(n5C)CCNC6=O)cc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C38H40F3N9O2/c1-4-48-15-17-49(18-16-48)23-27-9-10-28(20-30(27)38(39,40)41)45-37(52)50-14-12-25-7-5-24(19-32(25)50)6-8-26-22-44-36(42-2)46-34(26)33-21-29-31(47(33)3)11-13-43-35(29)51/h5,7,9-10,19-22H,4,11-18,23H2,1-3H3,(H,43,51)(H,45,52)(H,42,44,46)
InChIKeyMONKMBKJACFGMJ-UHFFFAOYSA-N
XLogP4.96
TPSA110.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.79
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide (CID 140694661) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide is CCN1CCN(Cc2ccc(NC(=O)N3CCc4ccc(C#Cc5cnc(NC)nc5-c5cc6c(n5C)CCNC6=O)cc43)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide?
The InChIKey is MONKMBKJACFGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N9O2/c1-4-48-15-17-49(18-16-48)23-27-9-10-28(20-30(27)38(39,40)41)45-37(52)50-14-12-25-7-5-24(19-32(25)50)6-8-26-22-44-36(42-2)46-34(26)33-21-29-31(47(33)3)11-13-43-35(29)51/h5,7,9-10,19-22H,4,11-18,23H2,1-3H3,(H,43,51)(H,45,52)(H,42,44,46).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide has a molecular weight of 711.79 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 140694661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).