N-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide

C18H15Cl2F2N5O2 — CID 170427158

IUPACN-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide
SMILESCC(=O)N[C@H]1Cc2c(-c3cn[nH]c3)c3c(NC(=O)C(F)F)cc(Cl)c(Cl)c3n2C1
InChIInChI=1S/C18H15Cl2F2N5O2/c1-7(28)25-9-2-12-13(8-4-23-24-5-8)14-11(26-18(29)17(21)22)3-10(19)15(20)16(14)27(12)6-9/h3-5,9,17H,2,6H2,1H3,(H,23,24)(H,25,28)(H,26,29)/t9-/m0/s1
InChIKeyRLIHFMRNGAKSOS-VIFPVBQESA-N
MW442.25 g/mol
LogP3.60
Rot. Bonds4

About N-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide

N-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide (PubChem CID 170427158) has the molecular formula C18H15Cl2F2N5O2 and a molecular weight of 442.25 g/mol. Its IUPAC name is N-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide
PubChem CID170427158
Molecular FormulaC18H15Cl2F2N5O2
Molecular Weight442.25 g/mol
Exact Mass441.06
IUPAC NameN-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide
SMILESCC(=O)N[C@H]1Cc2c(-c3cn[nH]c3)c3c(NC(=O)C(F)F)cc(Cl)c(Cl)c3n2C1
InChIInChI=1S/C18H15Cl2F2N5O2/c1-7(28)25-9-2-12-13(8-4-23-24-5-8)14-11(26-18(29)17(21)22)3-10(19)15(20)16(14)27(12)6-9/h3-5,9,17H,2,6H2,1H3,(H,23,24)(H,25,28)(H,26,29)/t9-/m0/s1
InChIKeyRLIHFMRNGAKSOS-VIFPVBQESA-N
XLogP3.60
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide with MolForge

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Related Compounds

US20230391786, Example 274
CID 170426644
US20230391786, Example 273
CID 170426661
US20230391786, Example 170
CID 170426687
US20230391786, Example 276
CID 170426803
US20230391786, Example 123
CID 170426818
US20230391786, Example 256
CID 170426856
US20230391786, Example 272
CID 170426886
US20230391786, Example 225
CID 170426951
US20230391786, Example 251
CID 170427009
US20230391786, Example 275
CID 170427041
US20230391786, Example 122
CID 170427066
US20230391786, Example 186
CID 170427139

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide (CID 170427158) is N-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide is CC(=O)N[C@H]1Cc2c(-c3cn[nH]c3)c3c(NC(=O)C(F)F)cc(Cl)c(Cl)c3n2C1.
What is the InChIKey of N-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide?
The InChIKey is RLIHFMRNGAKSOS-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15Cl2F2N5O2/c1-7(28)25-9-2-12-13(8-4-23-24-5-8)14-11(26-18(29)17(21)22)3-10(19)15(20)16(14)27(12)6-9/h3-5,9,17H,2,6H2,1H3,(H,23,24)(H,25,28)(H,26,29)/t9-/m0/s1.
What are the key properties of N-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide?
N-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide has a molecular weight of 442.25 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-acetamido-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 170427158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).