N-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide

C27H27F3N6O2 — CID 59394061

IUPACN-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
SMILESCC(C)NCc1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N6O2/c1-16(2)32-13-17-9-19(27(28,29)30)12-20(10-17)35-26(37)36-8-6-18-11-21(3-4-24(18)36)38-25-22-5-7-31-14-23(22)33-15-34-25/h3-4,6,8-12,15-16,31-32H,5,7,13-14H2,1-2H3,(H,35,37)
InChIKeyFZTFKJIKVZRQIS-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.47
Rot. Bonds6

About N-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide

N-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide (PubChem CID 59394061) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
PubChem CID59394061
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC NameN-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
SMILESCC(C)NCc1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N6O2/c1-16(2)32-13-17-9-19(27(28,29)30)12-20(10-17)35-26(37)36-8-6-18-11-21(3-4-24(18)36)38-25-22-5-7-31-14-23(22)33-15-34-25/h3-4,6,8-12,15-16,31-32H,5,7,13-14H2,1-2H3,(H,35,37)
InChIKeyFZTFKJIKVZRQIS-UHFFFAOYSA-N
XLogP5.47
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The IUPAC name of N-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide (CID 59394061) is N-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide.
What is the SMILES notation for N-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The canonical SMILES for N-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide is CC(C)NCc1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The InChIKey is FZTFKJIKVZRQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-16(2)32-13-17-9-19(27(28,29)30)12-20(10-17)35-26(37)36-8-6-18-11-21(3-4-24(18)36)38-25-22-5-7-31-14-23(22)33-15-34-25/h3-4,6,8-12,15-16,31-32H,5,7,13-14H2,1-2H3,(H,35,37).
What are the key properties of N-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
N-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide has a molecular weight of 524.55 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide is sourced from PubChem (CID 59394061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).