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

C18H19Cl2F2N5O2 — CID 170795261

IUPACN-[(2S)-2-acetamido-7,8-dichloro-4-pyrazolidin-4-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide
SMILESCC(=O)N[C@H]1Cc2c(C3CNNC3)c3c(NC(=O)C(F)F)cc(Cl)c(Cl)c3n2C1
InChIInChI=1S/C18H19Cl2F2N5O2/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/h3,8-9,17,23-24H,2,4-6H2,1H3,(H,25,28)(H,26,29)/t9-/m0/s1
InChIKeyHGAAARWSHYFSHI-VIFPVBQESA-N
MW446.29 g/mol
LogP2.40
Rot. Bonds4

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

N-[(2S)-2-acetamido-7,8-dichloro-4-pyrazolidin-4-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide (PubChem CID 170795261) has the molecular formula C18H19Cl2F2N5O2 and a molecular weight of 446.29 g/mol. Its IUPAC name is N-[(2S)-2-acetamido-7,8-dichloro-4-pyrazolidin-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-pyrazolidin-4-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide
PubChem CID170795261
Molecular FormulaC18H19Cl2F2N5O2
Molecular Weight446.29 g/mol
Exact Mass445.09
IUPAC NameN-[(2S)-2-acetamido-7,8-dichloro-4-pyrazolidin-4-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide
SMILESCC(=O)N[C@H]1Cc2c(C3CNNC3)c3c(NC(=O)C(F)F)cc(Cl)c(Cl)c3n2C1
InChIInChI=1S/C18H19Cl2F2N5O2/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/h3,8-9,17,23-24H,2,4-6H2,1H3,(H,25,28)(H,26,29)/t9-/m0/s1
InChIKeyHGAAARWSHYFSHI-VIFPVBQESA-N
XLogP2.40
TPSA87.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-2-acetamido-7,8-dichloro-4-pyrazolidin-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 256
CID 170426856
US20230391786, Example 263
CID 170427235
US20230391786, Example 277
CID 170795265
US20230391786, Example 116
CID 170795225
US20230391786, Example 237
CID 170795260
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
N-[7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide
CID 170610070
N-[(2S)-5-amino-7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]acetamide
CID 170427290
tert-butyl N-[(2S)-7,8-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate
CID 170609833
6,7-dichloro-10-(2,3-dihydro-1H-pyrazol-4-yl)-N-ethyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-9-amine
CID 170609989
acetamide;N-[7,8-dichloro-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide
CID 170610069
tert-butyl N-[(2S)-7,8-dichloro-4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]carbamate
CID 170610261

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-acetamido-7,8-dichloro-4-pyrazolidin-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-pyrazolidin-4-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide (CID 170795261) is N-[(2S)-2-acetamido-7,8-dichloro-4-pyrazolidin-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-pyrazolidin-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-pyrazolidin-4-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide is CC(=O)N[C@H]1Cc2c(C3CNNC3)c3c(NC(=O)C(F)F)cc(Cl)c(Cl)c3n2C1.
What is the InChIKey of N-[(2S)-2-acetamido-7,8-dichloro-4-pyrazolidin-4-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide?
The InChIKey is HGAAARWSHYFSHI-VIFPVBQESA-N. The full InChI is InChI=1S/C18H19Cl2F2N5O2/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/h3,8-9,17,23-24H,2,4-6H2,1H3,(H,25,28)(H,26,29)/t9-/m0/s1.
What are the key properties of N-[(2S)-2-acetamido-7,8-dichloro-4-pyrazolidin-4-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide?
N-[(2S)-2-acetamido-7,8-dichloro-4-pyrazolidin-4-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide has a molecular weight of 446.29 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-acetamido-7,8-dichloro-4-pyrazolidin-4-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-5-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 170795261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).