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

C26H31F3N8O — CID 86726908

IUPAC3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(4-methylpiperazin-1-yl)quinoline-2-carboxamide
SMILESCN1CCN(c2ccc3cc(N)c(C(=O)Nc4cnccc4N4C[C@@H](N)C[C@@H](C(F)(F)F)C4)nc3c2)CC1
InChIInChI=1S/C26H31F3N8O/c1-35-6-8-36(9-7-35)19-3-2-16-10-20(31)24(33-21(16)12-19)25(38)34-22-13-32-5-4-23(22)37-14-17(26(27,28)29)11-18(30)15-37/h2-5,10,12-13,17-18H,6-9,11,14-15,30-31H2,1H3,(H,34,38)/t17-,18+/m1/s1
InChIKeyCAZUOXTVKIUDEP-MSOLQXFVSA-N
MW528.58 g/mol
LogP2.93
Rot. Bonds4

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

3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(4-methylpiperazin-1-yl)quinoline-2-carboxamide (PubChem CID 86726908) has the molecular formula C26H31F3N8O and a molecular weight of 528.58 g/mol. Its IUPAC name is 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(4-methylpiperazin-1-yl)quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(4-methylpiperazin-1-yl)quinoline-2-carboxamide
PubChem CID86726908
Molecular FormulaC26H31F3N8O
Molecular Weight528.58 g/mol
Exact Mass528.26
IUPAC Name3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(4-methylpiperazin-1-yl)quinoline-2-carboxamide
SMILESCN1CCN(c2ccc3cc(N)c(C(=O)Nc4cnccc4N4C[C@@H](N)C[C@@H](C(F)(F)F)C4)nc3c2)CC1
InChIInChI=1S/C26H31F3N8O/c1-35-6-8-36(9-7-35)19-3-2-16-10-20(31)24(33-21(16)12-19)25(38)34-22-13-32-5-4-23(22)37-14-17(26(27,28)29)11-18(30)15-37/h2-5,10,12-13,17-18H,6-9,11,14-15,30-31H2,1H3,(H,34,38)/t17-,18+/m1/s1
InChIKeyCAZUOXTVKIUDEP-MSOLQXFVSA-N
XLogP2.93
TPSA116.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 52.93
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-(4-methylpiperazin-1-yl)quinoline-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(4-methylpiperazin-1-yl)quinoline-2-carboxamide (CID 86726908) is 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(4-methylpiperazin-1-yl)quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(4-methylpiperazin-1-yl)quinoline-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(4-methylpiperazin-1-yl)quinoline-2-carboxamide is CN1CCN(c2ccc3cc(N)c(C(=O)Nc4cnccc4N4C[C@@H](N)C[C@@H](C(F)(F)F)C4)nc3c2)CC1.
What is the InChIKey of 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(4-methylpiperazin-1-yl)quinoline-2-carboxamide?
The InChIKey is CAZUOXTVKIUDEP-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H31F3N8O/c1-35-6-8-36(9-7-35)19-3-2-16-10-20(31)24(33-21(16)12-19)25(38)34-22-13-32-5-4-23(22)37-14-17(26(27,28)29)11-18(30)15-37/h2-5,10,12-13,17-18H,6-9,11,14-15,30-31H2,1H3,(H,34,38)/t17-,18+/m1/s1.
What are the key properties of 3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(4-methylpiperazin-1-yl)quinoline-2-carboxamide?
3-amino-N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(4-methylpiperazin-1-yl)quinoline-2-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 2.93, 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-(4-methylpiperazin-1-yl)quinoline-2-carboxamide is sourced from PubChem (CID 86726908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).