(2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide

C19H19ClF2N4O3 — CID 171518447

IUPAC(2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCc1cc(COc2cc3[nH]c(CNC(=O)[C@@H]4CC(F)(F)CN4)cc3cc2Cl)on1
InChIInChI=1S/C19H19ClF2N4O3/c1-10-2-13(29-26-10)8-28-17-5-15-11(4-14(17)20)3-12(25-15)7-23-18(27)16-6-19(21,22)9-24-16/h2-5,16,24-25H,6-9H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyHDFRRYVIOCYHBK-INIZCTEOSA-N
MW424.84 g/mol
LogP3.31
Rot. Bonds6

About (2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide

(2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 171518447) has the molecular formula C19H19ClF2N4O3 and a molecular weight of 424.84 g/mol. Its IUPAC name is (2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID171518447
Molecular FormulaC19H19ClF2N4O3
Molecular Weight424.84 g/mol
Exact Mass424.11
IUPAC Name(2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCc1cc(COc2cc3[nH]c(CNC(=O)[C@@H]4CC(F)(F)CN4)cc3cc2Cl)on1
InChIInChI=1S/C19H19ClF2N4O3/c1-10-2-13(29-26-10)8-28-17-5-15-11(4-14(17)20)3-12(25-15)7-23-18(27)16-6-19(21,22)9-24-16/h2-5,16,24-25H,6-9H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyHDFRRYVIOCYHBK-INIZCTEOSA-N
XLogP3.31
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide (CID 171518447) is (2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide is Cc1cc(COc2cc3[nH]c(CNC(=O)[C@@H]4CC(F)(F)CN4)cc3cc2Cl)on1.
What is the InChIKey of (2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is HDFRRYVIOCYHBK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19ClF2N4O3/c1-10-2-13(29-26-10)8-28-17-5-15-11(4-14(17)20)3-12(25-15)7-23-18(27)16-6-19(21,22)9-24-16/h2-5,16,24-25H,6-9H2,1H3,(H,23,27)/t16-/m0/s1.
What are the key properties of (2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide?
(2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 424.84 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 171518447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).