(2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide

C22H22Cl2F2N6O2 — CID 166634267

IUPAC(2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)[C@@H]2CC(F)(F)CN2)CC4)n1
InChIInChI=1S/C22H22Cl2F2N6O2/c1-31-4-2-15(30-31)11-6-13(23)19(24)20-18(11)12-9-32(5-3-14(12)29-20)17(33)8-27-21(34)16-7-22(25,26)10-28-16/h2,4,6,16,28-29H,3,5,7-10H2,1H3,(H,27,34)/t16-/m0/s1
InChIKeyPAPMRSSOFOUSDE-INIZCTEOSA-N
MW511.36 g/mol
LogP2.87
Rot. Bonds4

About (2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide

(2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 166634267) has the molecular formula C22H22Cl2F2N6O2 and a molecular weight of 511.36 g/mol. Its IUPAC name is (2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID166634267
Molecular FormulaC22H22Cl2F2N6O2
Molecular Weight511.36 g/mol
Exact Mass510.11
IUPAC Name(2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)[C@@H]2CC(F)(F)CN2)CC4)n1
InChIInChI=1S/C22H22Cl2F2N6O2/c1-31-4-2-15(30-31)11-6-13(23)19(24)20-18(11)12-9-32(5-3-14(12)29-20)17(33)8-27-21(34)16-7-22(25,26)10-28-16/h2,4,6,16,28-29H,3,5,7-10H2,1H3,(H,27,34)/t16-/m0/s1
InChIKeyPAPMRSSOFOUSDE-INIZCTEOSA-N
XLogP2.87
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.36
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-[2-(1H-indol-3-yl)ethyl]-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585683
US10807952, Cmp No. 90
CID 135221677
US20230391786, Example 274
CID 170426644
US20230391786, Example 276
CID 170426803
US20230391786, Example 256
CID 170426856
US20230391786, Example 251
CID 170427009
US20230391786, Example 275
CID 170427041
US20230391786, Example 263
CID 170427235
N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide
CID 166626547
2-Amino-1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 166627122

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide (CID 166634267) is (2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide is Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)[C@@H]2CC(F)(F)CN2)CC4)n1.
What is the InChIKey of (2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is PAPMRSSOFOUSDE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22Cl2F2N6O2/c1-31-4-2-15(30-31)11-6-13(23)19(24)20-18(11)12-9-32(5-3-14(12)29-20)17(33)8-27-21(34)16-7-22(25,26)10-28-16/h2,4,6,16,28-29H,3,5,7-10H2,1H3,(H,27,34)/t16-/m0/s1.
What are the key properties of (2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide?
(2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 511.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 166634267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).