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

C26H29F3N6O2 — CID 118646857

IUPACN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc3ccc(N4CCC(C(F)(F)F)C4)cc3n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C26H29F3N6O2/c1-15-12-35(14-19(30)24(15)36)23-6-8-31-11-22(23)33-25(37)20-5-3-16-2-4-18(10-21(16)32-20)34-9-7-17(13-34)26(27,28)29/h2-6,8,10-11,15,17,19,24,36H,7,9,12-14,30H2,1H3,(H,33,37)/t15-,17?,19+,24+/m0/s1
InChIKeyGORBGOZJVAYCJB-ANWVDNKASA-N
MW514.55 g/mol
LogP3.41
Rot. Bonds4

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

N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide (PubChem CID 118646857) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide
PubChem CID118646857
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc3ccc(N4CCC(C(F)(F)F)C4)cc3n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C26H29F3N6O2/c1-15-12-35(14-19(30)24(15)36)23-6-8-31-11-22(23)33-25(37)20-5-3-16-2-4-18(10-21(16)32-20)34-9-7-17(13-34)26(27,28)29/h2-6,8,10-11,15,17,19,24,36H,7,9,12-14,30H2,1H3,(H,33,37)/t15-,17?,19+,24+/m0/s1
InChIKeyGORBGOZJVAYCJB-ANWVDNKASA-N
XLogP3.41
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide?
The IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide (CID 118646857) is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc3ccc(N4CCC(C(F)(F)F)C4)cc3n2)C[C@@H](N)[C@@H]1O.
What is the InChIKey of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide?
The InChIKey is GORBGOZJVAYCJB-ANWVDNKASA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-15-12-35(14-19(30)24(15)36)23-6-8-31-11-22(23)33-25(37)20-5-3-16-2-4-18(10-21(16)32-20)34-9-7-17(13-34)26(27,28)29/h2-6,8,10-11,15,17,19,24,36H,7,9,12-14,30H2,1H3,(H,33,37)/t15-,17?,19+,24+/m0/s1.
What are the key properties of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide?
N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinoline-2-carboxamide is sourced from PubChem (CID 118646857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).