cyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate

C25H25F2N5O3S — CID 89223144

IUPACcyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C1CC1)c1ccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)nc1C
InChIInChI=1S/C25H25F2N5O3S/c1-11-14(23(30)35-22(29)12-4-5-12)6-7-19(31-11)32-24-15(21(28)33)10-18(36-24)20-16(26)8-13(9-17(20)27)25(2,3)34/h6-10,12,29-30,34H,4-5H2,1-3H3,(H2,28,33)(H,31,32)/b29-22+,30-23-
InChIKeyKMUDZSUCSHFOIU-IOSIPWKZSA-N
MW513.57 g/mol
LogP5.20
Rot. Bonds7

About cyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate

cyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate (PubChem CID 89223144) has the molecular formula C25H25F2N5O3S and a molecular weight of 513.57 g/mol. Its IUPAC name is cyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate.

Molecular Properties

Compound Namecyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate
PubChem CID89223144
Molecular FormulaC25H25F2N5O3S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC Namecyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C1CC1)c1ccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)nc1C
InChIInChI=1S/C25H25F2N5O3S/c1-11-14(23(30)35-22(29)12-4-5-12)6-7-19(31-11)32-24-15(21(28)33)10-18(36-24)20-16(26)8-13(9-17(20)27)25(2,3)34/h6-10,12,29-30,34H,4-5H2,1-3H3,(H2,28,33)(H,31,32)/b29-22+,30-23-
InChIKeyKMUDZSUCSHFOIU-IOSIPWKZSA-N
XLogP5.20
TPSA145.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-({6-[(2-hydroxy-2-methylpropoxy)methyl]pyridin-2-yl}amino)thiophene-3-carboxamide
CID 25110598
5-[4-(2-Hydroxypropan-2-yl)phenyl]-2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25124143
2-[[[(6-Methyl-2-pyridinyl)amino]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester
CID 990429
5-[2,6-Difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 25123163
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-phenyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 25123166
6-({3-(Aminocarbonyl)-5-[2-fluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-thienyl}amino)pyridine-2-carboxylic acid
CID 25123167
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25123484
5-(2-Fluoro-4-(1-hydroxy-1-methylethyl)phenyl)-2-((6-(hydroxymethyl)-2-pyridinyl)amino)-3-thiophenecarboxamide
CID 25123485
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-[(6-{[(2-hydroxy-1,2-dimethylpropyl)amino]methyl}pyridin-2-yl)amino]thiophene-3-carboxamide
CID 25123488
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-[(6-{[(3S)-3-methylmorpholin-4-yl]methyl}pyridin-2-yl)amino]thiophene-3-carboxamide
CID 25123815
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25125831
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25125833

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate?
The IUPAC name of cyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate (CID 89223144) is cyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate.
What is the SMILES notation for cyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate?
The canonical SMILES for cyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate is [H]/N=C(\O/C(=N/[H])C1CC1)c1ccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)nc1C.
What is the InChIKey of cyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate?
The InChIKey is KMUDZSUCSHFOIU-IOSIPWKZSA-N. The full InChI is InChI=1S/C25H25F2N5O3S/c1-11-14(23(30)35-22(29)12-4-5-12)6-7-19(31-11)32-24-15(21(28)33)10-18(36-24)20-16(26)8-13(9-17(20)27)25(2,3)34/h6-10,12,29-30,34H,4-5H2,1-3H3,(H2,28,33)(H,31,32)/b29-22+,30-23-.
What are the key properties of cyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate?
cyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate has a molecular weight of 513.57 g/mol, XLogP of 5.20, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarboximidoyl 6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-methylpyridine-3-carboximidate is sourced from PubChem (CID 89223144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).