N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C24H20F2N6S — CID 41037782

IUPACN-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESC[C@@H](Nc1nc(-c2cccnc2)nc2sc3c(c12)CCC3)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C24H20F2N6S/c1-13(22-29-16-8-2-3-9-17(16)32(22)24(25)26)28-21-19-15-7-4-10-18(15)33-23(19)31-20(30-21)14-6-5-11-27-12-14/h2-3,5-6,8-9,11-13,24H,4,7,10H2,1H3,(H,28,30,31)/t13-/m1/s1
InChIKeyYPOWFSCZXNZFIN-CYBMUJFWSA-N
MW462.53 g/mol
LogP6.16
Rot. Bonds5

About N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 41037782) has the molecular formula C24H20F2N6S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID41037782
Molecular FormulaC24H20F2N6S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC NameN-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESC[C@@H](Nc1nc(-c2cccnc2)nc2sc3c(c12)CCC3)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C24H20F2N6S/c1-13(22-29-16-8-2-3-9-17(16)32(22)24(25)26)28-21-19-15-7-4-10-18(15)33-23(19)31-20(30-21)14-6-5-11-27-12-14/h2-3,5-6,8-9,11-13,24H,4,7,10H2,1H3,(H,28,30,31)/t13-/m1/s1
InChIKeyYPOWFSCZXNZFIN-CYBMUJFWSA-N
XLogP6.16
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Launch Full Analysis

Related Compounds

N-tert-butyl-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9279709
(2R)-N-propyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanamide
CID 40952476
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133276569
N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30725743
N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 9024989
1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 75414148
N-(3-methylsulfanylpropyl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133304965
(1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 7993407
N-(2,3-dihydro-1H-inden-5-yl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7922920
4-N-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
CID 154864887
10-pyridin-3-yl-N-(2-pyridin-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30226027
N-[(1,5-dimethylpyrazol-4-yl)methyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133405693

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 41037782) is N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is C[C@@H](Nc1nc(-c2cccnc2)nc2sc3c(c12)CCC3)c1nc2ccccc2n1C(F)F.
What is the InChIKey of N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is YPOWFSCZXNZFIN-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H20F2N6S/c1-13(22-29-16-8-2-3-9-17(16)32(22)24(25)26)28-21-19-15-7-4-10-18(15)33-23(19)31-20(30-21)14-6-5-11-27-12-14/h2-3,5-6,8-9,11-13,24H,4,7,10H2,1H3,(H,28,30,31)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 462.53 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 41037782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).