N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide

C30H25F3N6O3 — CID 59813654

IUPACN-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
SMILESCN1CCN(C(=O)c2cc(NC(=O)c3cccc4cc(Oc5ncnc6[nH]ccc56)ccc34)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H25F3N6O3/c1-38-9-11-39(12-10-38)29(41)19-13-20(30(31,32)33)16-21(14-19)37-27(40)24-4-2-3-18-15-22(5-6-23(18)24)42-28-25-7-8-34-26(25)35-17-36-28/h2-8,13-17H,9-12H2,1H3,(H,37,40)(H,34,35,36)
InChIKeySYXBFBJZUXQTJO-UHFFFAOYSA-N
MW574.56 g/mol
LogP5.56
Rot. Bonds5

About N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide

N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide (PubChem CID 59813654) has the molecular formula C30H25F3N6O3 and a molecular weight of 574.56 g/mol. Its IUPAC name is N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
PubChem CID59813654
Molecular FormulaC30H25F3N6O3
Molecular Weight574.56 g/mol
Exact Mass574.19
IUPAC NameN-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
SMILESCN1CCN(C(=O)c2cc(NC(=O)c3cccc4cc(Oc5ncnc6[nH]ccc56)ccc34)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H25F3N6O3/c1-38-9-11-39(12-10-38)29(41)19-13-20(30(31,32)33)16-21(14-19)37-27(40)24-4-2-3-18-15-22(5-6-23(18)24)42-28-25-7-8-34-26(25)35-17-36-28/h2-8,13-17H,9-12H2,1H3,(H,37,40)(H,34,35,36)
InChIKeySYXBFBJZUXQTJO-UHFFFAOYSA-N
XLogP5.56
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide (CID 59813654) is N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide is CN1CCN(C(=O)c2cc(NC(=O)c3cccc4cc(Oc5ncnc6[nH]ccc56)ccc34)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The InChIKey is SYXBFBJZUXQTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O3/c1-38-9-11-39(12-10-38)29(41)19-13-20(30(31,32)33)16-21(14-19)37-27(40)24-4-2-3-18-15-22(5-6-23(18)24)42-28-25-7-8-34-26(25)35-17-36-28/h2-8,13-17H,9-12H2,1H3,(H,37,40)(H,34,35,36).
What are the key properties of N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide has a molecular weight of 574.56 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide is sourced from PubChem (CID 59813654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).