3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide

C25H28F3N7O2 — CID 86726903

IUPAC3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide
SMILESNc1cc2ccc(N3CCOCC3)cc2nc1C(=O)Nc1cnccc1N1C[C@@H](N)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C25H28F3N7O2/c26-25(27,28)16-10-17(29)14-35(13-16)22-3-4-31-12-21(22)33-24(36)23-19(30)9-15-1-2-18(11-20(15)32-23)34-5-7-37-8-6-34/h1-4,9,11-12,16-17H,5-8,10,13-14,29-30H2,(H,33,36)/t16-,17+/m1/s1
InChIKeyVGCITLKWVVLWHX-SJORKVTESA-N
MW515.54 g/mol
LogP3.02
Rot. Bonds4

About 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide

3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide (PubChem CID 86726903) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide
PubChem CID86726903
Molecular FormulaC25H28F3N7O2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC Name3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide
SMILESNc1cc2ccc(N3CCOCC3)cc2nc1C(=O)Nc1cnccc1N1C[C@@H](N)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C25H28F3N7O2/c26-25(27,28)16-10-17(29)14-35(13-16)22-3-4-31-12-21(22)33-24(36)23-19(30)9-15-1-2-18(11-20(15)32-23)34-5-7-37-8-6-34/h1-4,9,11-12,16-17H,5-8,10,13-14,29-30H2,(H,33,36)/t16-,17+/m1/s1
InChIKeyVGCITLKWVVLWHX-SJORKVTESA-N
XLogP3.02
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide (CID 86726903) is 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide is Nc1cc2ccc(N3CCOCC3)cc2nc1C(=O)Nc1cnccc1N1C[C@@H](N)C[C@@H](C(F)(F)F)C1.
What is the InChIKey of 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide?
The InChIKey is VGCITLKWVVLWHX-SJORKVTESA-N. The full InChI is InChI=1S/C25H28F3N7O2/c26-25(27,28)16-10-17(29)14-35(13-16)22-3-4-31-12-21(22)33-24(36)23-19(30)9-15-1-2-18(11-20(15)32-23)34-5-7-37-8-6-34/h1-4,9,11-12,16-17H,5-8,10,13-14,29-30H2,(H,33,36)/t16-,17+/m1/s1.
What are the key properties of 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide?
3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-morpholin-4-ylquinoline-2-carboxamide is sourced from PubChem (CID 86726903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).