N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide

C24H28F2N4OS — CID 163466583

IUPACN-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide
SMILESCN1CC(C2CC2)=C2c3cc(C(=O)NC(CN)Cc4ccc(F)c(F)c4)sc3CCCN21
InChIInChI=1S/C24H28F2N4OS/c1-29-13-18(15-5-6-15)23-17-11-22(32-21(17)3-2-8-30(23)29)24(31)28-16(12-27)9-14-4-7-19(25)20(26)10-14/h4,7,10-11,15-16H,2-3,5-6,8-9,12-13,27H2,1H3,(H,28,31)
InChIKeyBTCVYJJUOVOYBB-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.56
Rot. Bonds6

About N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide

N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide (PubChem CID 163466583) has the molecular formula C24H28F2N4OS and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide
PubChem CID163466583
Molecular FormulaC24H28F2N4OS
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC NameN-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide
SMILESCN1CC(C2CC2)=C2c3cc(C(=O)NC(CN)Cc4ccc(F)c(F)c4)sc3CCCN21
InChIInChI=1S/C24H28F2N4OS/c1-29-13-18(15-5-6-15)23-17-11-22(32-21(17)3-2-8-30(23)29)24(31)28-16(12-27)9-14-4-7-19(25)20(26)10-14/h4,7,10-11,15-16H,2-3,5-6,8-9,12-13,27H2,1H3,(H,28,31)
InChIKeyBTCVYJJUOVOYBB-UHFFFAOYSA-N
XLogP3.56
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 138568126
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 46869043
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 46869040
3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 139355452
N-[(2S)-4-amino-1-(3-fluorophenyl)butan-2-yl]-3-(trifluoromethyl)-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 139355488
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-methyl-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 46869115
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(methylamino)-5,6-dihydrothieno[2,3-h]quinazoline-8-carboxamide
CID 163287306
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride
CID 46843056
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-1-(4-chloro-1-methylpyrazol-5-yl)imidazole-4-carboxamide
CID 44594792
N-(1,3-dihydroxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65312309
N-[(2S)-1-amino-3-[3-(fluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 122599574
N-(1-amino-3-phenylpropan-2-yl)-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 24993446

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide?
The IUPAC name of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide (CID 163466583) is N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide.
What is the SMILES notation for N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide?
The canonical SMILES for N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide is CN1CC(C2CC2)=C2c3cc(C(=O)NC(CN)Cc4ccc(F)c(F)c4)sc3CCCN21.
What is the InChIKey of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide?
The InChIKey is BTCVYJJUOVOYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4OS/c1-29-13-18(15-5-6-15)23-17-11-22(32-21(17)3-2-8-30(23)29)24(31)28-16(12-27)9-14-4-7-19(25)20(26)10-14/h4,7,10-11,15-16H,2-3,5-6,8-9,12-13,27H2,1H3,(H,28,31).
What are the key properties of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide?
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-cyclopropyl-5-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-triene-12-carboxamide is sourced from PubChem (CID 163466583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).