N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide

C30H28ClF3N6O2 — CID 59813844

IUPACN-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
SMILESCN(C)CCCN(C)c1c(Cl)cc(C(F)(F)F)cc1NC(=O)c1cccc2cc(Oc3ncnc4[nH]ccc34)ccc12
InChIInChI=1S/C30H28ClF3N6O2/c1-39(2)12-5-13-40(3)26-24(31)15-19(30(32,33)34)16-25(26)38-28(41)22-7-4-6-18-14-20(8-9-21(18)22)42-29-23-10-11-35-27(23)36-17-37-29/h4,6-11,14-17H,5,12-13H2,1-3H3,(H,38,41)(H,35,36,37)
InChIKeyCVBHHLXKGYBIFP-UHFFFAOYSA-N
MW597.04 g/mol
LogP7.22
Rot. Bonds9

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

N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide (PubChem CID 59813844) has the molecular formula C30H28ClF3N6O2 and a molecular weight of 597.04 g/mol. Its IUPAC name is N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
PubChem CID59813844
Molecular FormulaC30H28ClF3N6O2
Molecular Weight597.04 g/mol
Exact Mass596.19
IUPAC NameN-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
SMILESCN(C)CCCN(C)c1c(Cl)cc(C(F)(F)F)cc1NC(=O)c1cccc2cc(Oc3ncnc4[nH]ccc34)ccc12
InChIInChI=1S/C30H28ClF3N6O2/c1-39(2)12-5-13-40(3)26-24(31)15-19(30(32,33)34)16-25(26)38-28(41)22-7-4-6-18-14-20(8-9-21(18)22)42-29-23-10-11-35-27(23)36-17-37-29/h4,6-11,14-17H,5,12-13H2,1-3H3,(H,38,41)(H,35,36,37)
InChIKeyCVBHHLXKGYBIFP-UHFFFAOYSA-N
XLogP7.22
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.04
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The IUPAC name of N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide (CID 59813844) is N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide.
What is the SMILES notation for N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The canonical SMILES for N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide is CN(C)CCCN(C)c1c(Cl)cc(C(F)(F)F)cc1NC(=O)c1cccc2cc(Oc3ncnc4[nH]ccc34)ccc12.
What is the InChIKey of N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The InChIKey is CVBHHLXKGYBIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N6O2/c1-39(2)12-5-13-40(3)26-24(31)15-19(30(32,33)34)16-25(26)38-28(41)22-7-4-6-18-14-20(8-9-21(18)22)42-29-23-10-11-35-27(23)36-17-37-29/h4,6-11,14-17H,5,12-13H2,1-3H3,(H,38,41)(H,35,36,37).
What are the key properties of N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide has a molecular weight of 597.04 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide is sourced from PubChem (CID 59813844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).