N-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide

C26H30ClF3N6O3S — CID 178081450

IUPACN-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide
SMILESCNC(SC(N)NC(=O)c1cnc(-n2ccc(C)cc2=O)cc1C1=CC(C(F)F)N(C)C=C1OC)C1CC1(F)Cl
InChIInChI=1S/C26H30ClF3N6O3S/c1-13-5-6-36(21(37)7-13)20-9-14(15-8-18(22(28)29)35(3)12-19(15)39-4)16(11-33-20)23(38)34-25(31)40-24(32-2)17-10-26(17,27)30/h5-9,11-12,17-18,22,24-25,32H,10,31H2,1-4H3,(H,34,38)
InChIKeySJMJZBITMZMZQJ-UHFFFAOYSA-N
MW599.08 g/mol
LogP3.17
Rot. Bonds10

About N-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide

N-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide (PubChem CID 178081450) has the molecular formula C26H30ClF3N6O3S and a molecular weight of 599.08 g/mol. Its IUPAC name is N-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide
PubChem CID178081450
Molecular FormulaC26H30ClF3N6O3S
Molecular Weight599.08 g/mol
Exact Mass598.17
IUPAC NameN-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide
SMILESCNC(SC(N)NC(=O)c1cnc(-n2ccc(C)cc2=O)cc1C1=CC(C(F)F)N(C)C=C1OC)C1CC1(F)Cl
InChIInChI=1S/C26H30ClF3N6O3S/c1-13-5-6-36(21(37)7-13)20-9-14(15-8-18(22(28)29)35(3)12-19(15)39-4)16(11-33-20)23(38)34-25(31)40-24(32-2)17-10-26(17,27)30/h5-9,11-12,17-18,22,24-25,32H,10,31H2,1-4H3,(H,34,38)
InChIKeySJMJZBITMZMZQJ-UHFFFAOYSA-N
XLogP3.17
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.08
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of N-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide (CID 178081450) is N-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for N-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide is CNC(SC(N)NC(=O)c1cnc(-n2ccc(C)cc2=O)cc1C1=CC(C(F)F)N(C)C=C1OC)C1CC1(F)Cl.
What is the InChIKey of N-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide?
The InChIKey is SJMJZBITMZMZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N6O3S/c1-13-5-6-36(21(37)7-13)20-9-14(15-8-18(22(28)29)35(3)12-19(15)39-4)16(11-33-20)23(38)34-25(31)40-24(32-2)17-10-26(17,27)30/h5-9,11-12,17-18,22,24-25,32H,10,31H2,1-4H3,(H,34,38).
What are the key properties of N-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide?
N-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide has a molecular weight of 599.08 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[(2-chloro-2-fluorocyclopropyl)-(methylamino)methyl]sulfanylmethyl]-4-[2-(difluoromethyl)-5-methoxy-1-methyl-2H-pyridin-4-yl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 178081450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).