[(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

C29H25ClF5N5O4S — CID 134262944

IUPAC[(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESCC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)O)n1)S(C)(=O)=O
InChIInChI=1S/C29H25ClF5N5O4S/c1-28(2,45(3,43)44)9-8-18-4-5-19(20-6-7-21(30)23-25(20)40(39-26(23)36)14-29(33,34)35)24(37-18)22(38-27(41)42)12-15-10-16(31)13-17(32)11-15/h4-7,10-11,13,22,38H,12,14H2,1-3H3,(H2,36,39)(H,41,42)/t22-/m0/s1
InChIKeyPSSOOMSAWYPHMF-QFIPXVFZSA-N
MW670.06 g/mol
LogP5.90
Rot. Bonds7

About [(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

[(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (PubChem CID 134262944) has the molecular formula C29H25ClF5N5O4S and a molecular weight of 670.06 g/mol. Its IUPAC name is [(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
PubChem CID134262944
Molecular FormulaC29H25ClF5N5O4S
Molecular Weight670.06 g/mol
Exact Mass669.12
IUPAC Name[(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESCC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)O)n1)S(C)(=O)=O
InChIInChI=1S/C29H25ClF5N5O4S/c1-28(2,45(3,43)44)9-8-18-4-5-19(20-6-7-21(30)23-25(20)40(39-26(23)36)14-29(33,34)35)24(37-18)22(38-27(41)42)12-15-10-16(31)13-17(32)11-15/h4-7,10-11,13,22,38H,12,14H2,1-3H3,(H2,36,39)(H,41,42)/t22-/m0/s1
InChIKeyPSSOOMSAWYPHMF-QFIPXVFZSA-N
XLogP5.90
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.06
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The IUPAC name of [(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (CID 134262944) is [(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)O)n1)S(C)(=O)=O.
What is the InChIKey of [(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The InChIKey is PSSOOMSAWYPHMF-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H25ClF5N5O4S/c1-28(2,45(3,43)44)9-8-18-4-5-19(20-6-7-21(30)23-25(20)40(39-26(23)36)14-29(33,34)35)24(37-18)22(38-27(41)42)12-15-10-16(31)13-17(32)11-15/h4-7,10-11,13,22,38H,12,14H2,1-3H3,(H2,36,39)(H,41,42)/t22-/m0/s1.
What are the key properties of [(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
[(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid has a molecular weight of 670.06 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 134262944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).