N-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide

C22H22ClF2N4O4+ — CID 123310403

IUPACN-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide
SMILESCCC1(c2cc(Cl)[n+]#cc2NC(=O)c2ccnc(NC(=O)C3CCC(F)(F)C3)c2)OCCO1
InChIInChI=1S/C22H21ClF2N4O4/c1-2-22(32-7-8-33-22)15-10-17(23)27-12-16(15)28-19(30)13-4-6-26-18(9-13)29-20(31)14-3-5-21(24,25)11-14/h4,6,9-10,14H,2-3,5,7-8,11H2,1H3,(H-,26,28,29,30,31)/p+1
InChIKeyBXMDYVDXAKHJPL-UHFFFAOYSA-O
MW479.89 g/mol
LogP3.37
Rot. Bonds6

About N-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide

N-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide (PubChem CID 123310403) has the molecular formula C22H22ClF2N4O4+ and a molecular weight of 479.89 g/mol. Its IUPAC name is N-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide
PubChem CID123310403
Molecular FormulaC22H22ClF2N4O4+
Molecular Weight479.89 g/mol
Exact Mass479.13
IUPAC NameN-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide
SMILESCCC1(c2cc(Cl)[n+]#cc2NC(=O)c2ccnc(NC(=O)C3CCC(F)(F)C3)c2)OCCO1
InChIInChI=1S/C22H21ClF2N4O4/c1-2-22(32-7-8-33-22)15-10-17(23)27-12-16(15)28-19(30)13-4-6-26-18(9-13)29-20(31)14-3-5-21(24,25)11-14/h4,6,9-10,14H,2-3,5,7-8,11H2,1H3,(H-,26,28,29,30,31)/p+1
InChIKeyBXMDYVDXAKHJPL-UHFFFAOYSA-O
XLogP3.37
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[5-(2-chlorophenyl)-3-pyridinyl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide
CID 118071052
2-[[(1S)-3,3-difluorocyclopentanecarbonyl]amino]-N-(2-phenyl-3-pyridinyl)pyridine-4-carboxamide
CID 118065427
2-(cyclopropanecarbonylamino)-N-(1-methylimidazol-4-yl)pyridine-4-carboxamide
CID 118065444
2-(cyclopropanecarbonylamino)-N-[3-[(4-fluorobenzoyl)amino]propyl]pyridine-4-carboxamide
CID 138989575
2-(cyclopropanecarbonylamino)-N-(6-fluoro-5-methyl-3-pyridinyl)pyridine-4-carboxamide
CID 118071000
6-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-3-carboxylic acid
CID 114226167
2-chloro-N-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3,6-difluorobenzamide
CID 59617959
N-(4-ethyl-2-pyridinyl)cyclopropanecarboxamide
CID 89291693
2-(cyclopropanecarbonylamino)-N-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)pyridine-4-carboxamide
CID 138997796
N-(2-amino-3-pyridinyl)-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
CID 155516197
2-(cyclopropanecarbonylamino)-N-[2-(furan-2-carbonylamino)ethyl]pyridine-4-carboxamide
CID 138989560
2-(cyclopropanecarbonylamino)-N-[5-(1-methylpyrrol-3-yl)-3-pyridinyl]pyridine-4-carboxamide
CID 118065419

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide (CID 123310403) is N-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide is CCC1(c2cc(Cl)[n+]#cc2NC(=O)c2ccnc(NC(=O)C3CCC(F)(F)C3)c2)OCCO1.
What is the InChIKey of N-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide?
The InChIKey is BXMDYVDXAKHJPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21ClF2N4O4/c1-2-22(32-7-8-33-22)15-10-17(23)27-12-16(15)28-19(30)13-4-6-26-18(9-13)29-20(31)14-3-5-21(24,25)11-14/h4,6,9-10,14H,2-3,5,7-8,11H2,1H3,(H-,26,28,29,30,31)/p+1.
What are the key properties of N-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide?
N-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide has a molecular weight of 479.89 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-(2-ethyl-1,3-dioxolan-2-yl)-1,2-didehydropyridin-1-ium-3-yl]-2-[(3,3-difluorocyclopentanecarbonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 123310403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).