2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine

C44H46Cl2F4N14O5 — CID 157455251

IUPAC2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine
SMILESNCc1cncc2c1NCCC2.O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cncc2c1NCCC2.O=C(O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
InChIInChI=1S/C22H22ClF2N7O2.C13H11ClF2N4O3.C9H13N3/c23-17-11-30-20(31-13-22(24,25)16-5-1-2-6-27-16)21(34)32(17)12-18(33)29-10-15-9-26-8-14-4-3-7-28-19(14)15;14-9-5-18-11(12(23)20(9)6-10(21)22)19-7-13(15,16)8-3-1-2-4-17-8;10-4-8-6-11-5-7-2-1-3-12-9(7)8/h1-2,5-6,8-9,11,28H,3-4,7,10,12-13H2,(H,29,33)(H,30,31);1-5H,6-7H2,(H,18,19)(H,21,22);5-6,12H,1-4,10H2
InChIKeyBTGWDTNTWLZZHT-UHFFFAOYSA-N
MW997.84 g/mol
LogP5.04
Rot. Bonds15

About 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine (PubChem CID 157455251) has the molecular formula C44H46Cl2F4N14O5 and a molecular weight of 997.84 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine.

Molecular Properties

Compound Name2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine
PubChem CID157455251
Molecular FormulaC44H46Cl2F4N14O5
Molecular Weight997.84 g/mol
Exact Mass996.31
IUPAC Name2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine
SMILESNCc1cncc2c1NCCC2.O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cncc2c1NCCC2.O=C(O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
InChIInChI=1S/C22H22ClF2N7O2.C13H11ClF2N4O3.C9H13N3/c23-17-11-30-20(31-13-22(24,25)16-5-1-2-6-27-16)21(34)32(17)12-18(33)29-10-15-9-26-8-14-4-3-7-28-19(14)15;14-9-5-18-11(12(23)20(9)6-10(21)22)19-7-13(15,16)8-3-1-2-4-17-8;10-4-8-6-11-5-7-2-1-3-12-9(7)8/h1-2,5-6,8-9,11,28H,3-4,7,10,12-13H2,(H,29,33)(H,30,31);1-5H,6-7H2,(H,18,19)(H,21,22);5-6,12H,1-4,10H2
InChIKeyBTGWDTNTWLZZHT-UHFFFAOYSA-N
XLogP5.04
TPSA261.88 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500997.84
LogP ≤ 55.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine?
The IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine (CID 157455251) is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine.
What is the SMILES notation for 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine?
The canonical SMILES for 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine is NCc1cncc2c1NCCC2.O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cncc2c1NCCC2.O=C(O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O.
What is the InChIKey of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine?
The InChIKey is BTGWDTNTWLZZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N7O2.C13H11ClF2N4O3.C9H13N3/c23-17-11-30-20(31-13-22(24,25)16-5-1-2-6-27-16)21(34)32(17)12-18(33)29-10-15-9-26-8-14-4-3-7-28-19(14)15;14-9-5-18-11(12(23)20(9)6-10(21)22)19-7-13(15,16)8-3-1-2-4-17-8;10-4-8-6-11-5-7-2-1-3-12-9(7)8/h1-2,5-6,8-9,11,28H,3-4,7,10,12-13H2,(H,29,33)(H,30,31);1-5H,6-7H2,(H,18,19)(H,21,22);5-6,12H,1-4,10H2.
What are the key properties of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine?
2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine has a molecular weight of 997.84 g/mol, XLogP of 5.04, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetic acid;2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-(1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethyl)acetamide;1,2,3,4-tetrahydro-1,6-naphthyridin-8-ylmethanamine is sourced from PubChem (CID 157455251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).