2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C24H20F3N7O2 — CID 10028737

IUPAC2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOc1cc(CNc2ncccc2C(=O)Nc2cc(Nc3ncccn3)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C24H20F3N7O2/c1-36-20-10-15(5-9-28-20)14-32-21-19(4-2-6-29-21)22(35)33-17-11-16(24(25,26)27)12-18(13-17)34-23-30-7-3-8-31-23/h2-13H,14H2,1H3,(H,29,32)(H,33,35)(H,30,31,34)
InChIKeyIFGNWNOBYHNCDM-UHFFFAOYSA-N
MW495.47 g/mol
LogP4.90
Rot. Bonds8

About 2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 10028737) has the molecular formula C24H20F3N7O2 and a molecular weight of 495.47 g/mol. Its IUPAC name is 2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID10028737
Molecular FormulaC24H20F3N7O2
Molecular Weight495.47 g/mol
Exact Mass495.16
IUPAC Name2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOc1cc(CNc2ncccc2C(=O)Nc2cc(Nc3ncccn3)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C24H20F3N7O2/c1-36-20-10-15(5-9-28-20)14-32-21-19(4-2-6-29-21)22(35)33-17-11-16(24(25,26)27)12-18(13-17)34-23-30-7-3-8-31-23/h2-13H,14H2,1H3,(H,29,32)(H,33,35)(H,30,31,34)
InChIKeyIFGNWNOBYHNCDM-UHFFFAOYSA-N
XLogP4.90
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 10028737) is 2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is COc1cc(CNc2ncccc2C(=O)Nc2cc(Nc3ncccn3)cc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is IFGNWNOBYHNCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O2/c1-36-20-10-15(5-9-28-20)14-32-21-19(4-2-6-29-21)22(35)33-17-11-16(24(25,26)27)12-18(13-17)34-23-30-7-3-8-31-23/h2-13H,14H2,1H3,(H,29,32)(H,33,35)(H,30,31,34).
What are the key properties of 2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 495.47 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-(pyrimidin-2-ylamino)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 10028737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).