N-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide

C33H35FN6O3 — CID 175872387

IUPACN-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(-c2cc(Nc3ccc(N4CC5CCOC[C@H]5C4)cn3)c3c(=O)[nH]ccc3n2)c(F)c1)C1CCCCC1
InChIInChI=1S/C33H35FN6O3/c34-26-14-23(37-32(41)20-4-2-1-3-5-20)6-8-25(26)28-15-29(31-27(38-28)10-12-35-33(31)42)39-30-9-7-24(16-36-30)40-17-21-11-13-43-19-22(21)18-40/h6-10,12,14-16,20-22H,1-5,11,13,17-19H2,(H,35,42)(H,37,41)(H,36,38,39)/t21?,22-/m1/s1
InChIKeyQKMUHOJOFBXKMU-FOIFJWKZSA-N
MW582.68 g/mol
LogP5.86
Rot. Bonds6

About N-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide

N-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide (PubChem CID 175872387) has the molecular formula C33H35FN6O3 and a molecular weight of 582.68 g/mol. Its IUPAC name is N-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide
PubChem CID175872387
Molecular FormulaC33H35FN6O3
Molecular Weight582.68 g/mol
Exact Mass582.28
IUPAC NameN-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(-c2cc(Nc3ccc(N4CC5CCOC[C@H]5C4)cn3)c3c(=O)[nH]ccc3n2)c(F)c1)C1CCCCC1
InChIInChI=1S/C33H35FN6O3/c34-26-14-23(37-32(41)20-4-2-1-3-5-20)6-8-25(26)28-15-29(31-27(38-28)10-12-35-33(31)42)39-30-9-7-24(16-36-30)40-17-21-11-13-43-19-22(21)18-40/h6-10,12,14-16,20-22H,1-5,11,13,17-19H2,(H,35,42)(H,37,41)(H,36,38,39)/t21?,22-/m1/s1
InChIKeyQKMUHOJOFBXKMU-FOIFJWKZSA-N
XLogP5.86
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide with MolForge

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Related Compounds

N-[3-fluoro-4-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide
CID 164882414
N-[3-fluoro-4-[4-[[5-[(3S)-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide
CID 167232846
N-[4-[4-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide
CID 164882628
N-[3-fluoro-4-[4-[[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide
CID 164882580
N-[4-[4-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-2-fluorophenyl]cyclohexanecarboxamide
CID 175872370
N-[4-(4-amino-5-oxo-6H-1,6-naphthyridin-2-yl)-3-fluorophenyl]cyclohexanecarboxamide
CID 164882572
2-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6H-1,6-naphthyridin-5-one
CID 164882898
2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6H-1,6-naphthyridin-5-one
CID 164882741
2-[2-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6H-1,6-naphthyridin-5-one
CID 167232799
2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6H-1,6-naphthyridin-5-one
CID 164882438
2-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6H-1,6-naphthyridin-5-one
CID 167232872
2-[5-(1-aminoethyl)-2-fluorophenyl]-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6H-1,6-naphthyridin-5-one
CID 175872369

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide (CID 175872387) is N-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide is O=C(Nc1ccc(-c2cc(Nc3ccc(N4CC5CCOC[C@H]5C4)cn3)c3c(=O)[nH]ccc3n2)c(F)c1)C1CCCCC1.
What is the InChIKey of N-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide?
The InChIKey is QKMUHOJOFBXKMU-FOIFJWKZSA-N. The full InChI is InChI=1S/C33H35FN6O3/c34-26-14-23(37-32(41)20-4-2-1-3-5-20)6-8-25(26)28-15-29(31-27(38-28)10-12-35-33(31)42)39-30-9-7-24(16-36-30)40-17-21-11-13-43-19-22(21)18-40/h6-10,12,14-16,20-22H,1-5,11,13,17-19H2,(H,35,42)(H,37,41)(H,36,38,39)/t21?,22-/m1/s1.
What are the key properties of N-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide?
N-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide has a molecular weight of 582.68 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[5-[(3aR)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]cyclohexanecarboxamide is sourced from PubChem (CID 175872387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).