N-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C31H39ClF3N5O4S — CID 70249995

IUPACN-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCCN(CCN(C)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)[C@@H]1CN(C(=O)C(NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)C1C
InChIInChI=1S/C31H39ClF3N5O4S/c1-7-39(15-14-38(6)45(43,44)26-17-21(31(33,34)35)12-13-22(26)32)25-18-40(19(25)2)29(42)27(30(3,4)5)37-28(41)24-16-20-10-8-9-11-23(20)36-24/h8-13,16-17,19,25,27,36H,7,14-15,18H2,1-6H3,(H,37,41)/t19?,25-,27?/m1/s1
InChIKeyBNFLIRAKHFHLOO-AUZHMDRFSA-N
MW670.20 g/mol
LogP5.23
Rot. Bonds10

About N-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 70249995) has the molecular formula C31H39ClF3N5O4S and a molecular weight of 670.20 g/mol. Its IUPAC name is N-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID70249995
Molecular FormulaC31H39ClF3N5O4S
Molecular Weight670.20 g/mol
Exact Mass669.24
IUPAC NameN-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCCN(CCN(C)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)[C@@H]1CN(C(=O)C(NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)C1C
InChIInChI=1S/C31H39ClF3N5O4S/c1-7-39(15-14-38(6)45(43,44)26-17-21(31(33,34)35)12-13-22(26)32)25-18-40(19(25)2)29(42)27(30(3,4)5)37-28(41)24-16-20-10-8-9-11-23(20)36-24/h8-13,16-17,19,25,27,36H,7,14-15,18H2,1-6H3,(H,37,41)/t19?,25-,27?/m1/s1
InChIKeyBNFLIRAKHFHLOO-AUZHMDRFSA-N
XLogP5.23
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.20
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 70249995) is N-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CCN(CCN(C)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)[C@@H]1CN(C(=O)C(NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)C1C.
What is the InChIKey of N-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is BNFLIRAKHFHLOO-AUZHMDRFSA-N. The full InChI is InChI=1S/C31H39ClF3N5O4S/c1-7-39(15-14-38(6)45(43,44)26-17-21(31(33,34)35)12-13-22(26)32)25-18-40(19(25)2)29(42)27(30(3,4)5)37-28(41)24-16-20-10-8-9-11-23(20)36-24/h8-13,16-17,19,25,27,36H,7,14-15,18H2,1-6H3,(H,37,41)/t19?,25-,27?/m1/s1.
What are the key properties of N-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
N-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 670.20 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-3-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 70249995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).