N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide

C26H22F3N7O3 — CID 162394762

IUPACN-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cnc(Nc2ccc(N3CCOCC3)nc2)nc1Oc1ccc(C(F)(F)F)cc1)c1ccncc1
InChIInChI=1S/C26H22F3N7O3/c27-26(28,29)18-1-4-20(5-2-18)39-24-21(34-23(37)17-7-9-30-10-8-17)16-32-25(35-24)33-19-3-6-22(31-15-19)36-11-13-38-14-12-36/h1-10,15-16H,11-14H2,(H,34,37)(H,32,33,35)
InChIKeyFDHNQZMXXAJRHY-UHFFFAOYSA-N
MW537.50 g/mol
LogP4.91
Rot. Bonds7

About N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide

N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide (PubChem CID 162394762) has the molecular formula C26H22F3N7O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide
PubChem CID162394762
Molecular FormulaC26H22F3N7O3
Molecular Weight537.50 g/mol
Exact Mass537.17
IUPAC NameN-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cnc(Nc2ccc(N3CCOCC3)nc2)nc1Oc1ccc(C(F)(F)F)cc1)c1ccncc1
InChIInChI=1S/C26H22F3N7O3/c27-26(28,29)18-1-4-20(5-2-18)39-24-21(34-23(37)17-7-9-30-10-8-17)16-32-25(35-24)33-19-3-6-22(31-15-19)36-11-13-38-14-12-36/h1-10,15-16H,11-14H2,(H,34,37)(H,32,33,35)
InChIKeyFDHNQZMXXAJRHY-UHFFFAOYSA-N
XLogP4.91
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide (CID 162394762) is N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide is O=C(Nc1cnc(Nc2ccc(N3CCOCC3)nc2)nc1Oc1ccc(C(F)(F)F)cc1)c1ccncc1.
What is the InChIKey of N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide?
The InChIKey is FDHNQZMXXAJRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c27-26(28,29)18-1-4-20(5-2-18)39-24-21(34-23(37)17-7-9-30-10-8-17)16-32-25(35-24)33-19-3-6-22(31-15-19)36-11-13-38-14-12-36/h1-10,15-16H,11-14H2,(H,34,37)(H,32,33,35).
What are the key properties of N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide?
N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide has a molecular weight of 537.50 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide is sourced from PubChem (CID 162394762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).