N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide

C31H34F5N7O2 — CID 58793952

IUPACN-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(C(c4ccc(F)cn4)N(Cc4cccnc4)C(=O)C(F)(F)F)CC3)CC2)ccn1
InChIInChI=1S/C31H34F5N7O2/c32-24-3-4-25(40-18-24)27(43(29(45)31(34,35)36)20-22-2-1-10-38-17-22)23-6-12-42(13-7-23)28(44)30(33)8-14-41(15-9-30)19-21-5-11-39-26(37)16-21/h1-5,10-11,16-18,23,27H,6-9,12-15,19-20H2,(H2,37,39)
InChIKeyMVSLPSSJLDZVKT-UHFFFAOYSA-N
MW631.65 g/mol
LogP4.47
Rot. Bonds8

About N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide

N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 58793952) has the molecular formula C31H34F5N7O2 and a molecular weight of 631.65 g/mol. Its IUPAC name is N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide
PubChem CID58793952
Molecular FormulaC31H34F5N7O2
Molecular Weight631.65 g/mol
Exact Mass631.27
IUPAC NameN-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(C(c4ccc(F)cn4)N(Cc4cccnc4)C(=O)C(F)(F)F)CC3)CC2)ccn1
InChIInChI=1S/C31H34F5N7O2/c32-24-3-4-25(40-18-24)27(43(29(45)31(34,35)36)20-22-2-1-10-38-17-22)23-6-12-42(13-7-23)28(44)30(33)8-14-41(15-9-30)19-21-5-11-39-26(37)16-21/h1-5,10-11,16-18,23,27H,6-9,12-15,19-20H2,(H2,37,39)
InChIKeyMVSLPSSJLDZVKT-UHFFFAOYSA-N
XLogP4.47
TPSA108.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.65
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide (CID 58793952) is N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide is Nc1cc(CN2CCC(F)(C(=O)N3CCC(C(c4ccc(F)cn4)N(Cc4cccnc4)C(=O)C(F)(F)F)CC3)CC2)ccn1.
What is the InChIKey of N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is MVSLPSSJLDZVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N7O2/c32-24-3-4-25(40-18-24)27(43(29(45)31(34,35)36)20-22-2-1-10-38-17-22)23-6-12-42(13-7-23)28(44)30(33)8-14-41(15-9-30)19-21-5-11-39-26(37)16-21/h1-5,10-11,16-18,23,27H,6-9,12-15,19-20H2,(H2,37,39).
What are the key properties of N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide?
N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 631.65 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-(5-fluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 58793952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).