[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate

C30H28ClF6N9O3 — CID 155110521

IUPAC[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
SMILESC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C3CC3)c2)c(F)c1)[C@H](COC(=O)N[C@@H](C)C(F)(F)F)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C30H28ClF6N9O3/c1-15(30(35,36)37)43-29(48)49-13-24(16-4-8-21(31)23(10-16)46-26(25(33)34)40-14-42-46)45(28(38)39-2)27(47)17-3-7-20(22(32)9-17)18-11-41-44(12-18)19-5-6-19/h3-4,7-12,14-15,19,24-25H,5-6,13H2,1-2H3,(H2,38,39)(H,43,48)/t15-,24+/m0/s1
InChIKeyIFHIJRIZPWBXGO-IZHWHUGBSA-N
MW712.05 g/mol
LogP6.00
Rot. Bonds10

About [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate

[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate (PubChem CID 155110521) has the molecular formula C30H28ClF6N9O3 and a molecular weight of 712.05 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
PubChem CID155110521
Molecular FormulaC30H28ClF6N9O3
Molecular Weight712.05 g/mol
Exact Mass711.19
IUPAC Name[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
SMILESC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C3CC3)c2)c(F)c1)[C@H](COC(=O)N[C@@H](C)C(F)(F)F)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C30H28ClF6N9O3/c1-15(30(35,36)37)43-29(48)49-13-24(16-4-8-21(31)23(10-16)46-26(25(33)34)40-14-42-46)45(28(38)39-2)27(47)17-3-7-20(22(32)9-17)18-11-41-44(12-18)19-5-6-19/h3-4,7-12,14-15,19,24-25H,5-6,13H2,1-2H3,(H2,38,39)(H,43,48)/t15-,24+/m0/s1
InChIKeyIFHIJRIZPWBXGO-IZHWHUGBSA-N
XLogP6.00
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.05
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate?
The IUPAC name of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate (CID 155110521) is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate.
What is the SMILES notation for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate?
The canonical SMILES for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate is C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C3CC3)c2)c(F)c1)[C@H](COC(=O)N[C@@H](C)C(F)(F)F)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate?
The InChIKey is IFHIJRIZPWBXGO-IZHWHUGBSA-N. The full InChI is InChI=1S/C30H28ClF6N9O3/c1-15(30(35,36)37)43-29(48)49-13-24(16-4-8-21(31)23(10-16)46-26(25(33)34)40-14-42-46)45(28(38)39-2)27(47)17-3-7-20(22(32)9-17)18-11-41-44(12-18)19-5-6-19/h3-4,7-12,14-15,19,24-25H,5-6,13H2,1-2H3,(H2,38,39)(H,43,48)/t15-,24+/m0/s1.
What are the key properties of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate?
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate has a molecular weight of 712.05 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate is sourced from PubChem (CID 155110521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).