4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide

C21H21FN6O2 — CID 130362471

IUPAC4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)[nH]c1c(C(N)=O)cc(F)c(N[C@H]3CCN(C#N)C3)c12
InChIInChI=1S/C21H21FN6O2/c1-27(2)21(30)11-3-4-13-16(7-11)26-18-14(20(24)29)8-15(22)19(17(13)18)25-12-5-6-28(9-12)10-23/h3-4,7-8,12,25-26H,5-6,9H2,1-2H3,(H2,24,29)/t12-/m0/s1
InChIKeyPCDKUVLETCXEQZ-LBPRGKRZSA-N
MW408.44 g/mol
LogP2.23
Rot. Bonds4

About 4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide

4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide (PubChem CID 130362471) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide.

Molecular Properties

Compound Name4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide
PubChem CID130362471
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)[nH]c1c(C(N)=O)cc(F)c(N[C@H]3CCN(C#N)C3)c12
InChIInChI=1S/C21H21FN6O2/c1-27(2)21(30)11-3-4-13-16(7-11)26-18-14(20(24)29)8-15(22)19(17(13)18)25-12-5-6-28(9-12)10-23/h3-4,7-8,12,25-26H,5-6,9H2,1-2H3,(H2,24,29)/t12-/m0/s1
InChIKeyPCDKUVLETCXEQZ-LBPRGKRZSA-N
XLogP2.23
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide?
The IUPAC name of 4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide (CID 130362471) is 4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide.
What is the SMILES notation for 4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide?
The canonical SMILES for 4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide is CN(C)C(=O)c1ccc2c(c1)[nH]c1c(C(N)=O)cc(F)c(N[C@H]3CCN(C#N)C3)c12.
What is the InChIKey of 4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide?
The InChIKey is PCDKUVLETCXEQZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-27(2)21(30)11-3-4-13-16(7-11)26-18-14(20(24)29)8-15(22)19(17(13)18)25-12-5-6-28(9-12)10-23/h3-4,7-8,12,25-26H,5-6,9H2,1-2H3,(H2,24,29)/t12-/m0/s1.
What are the key properties of 4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide?
4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide has a molecular weight of 408.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-cyanopyrrolidin-3-yl]amino]-3-fluoro-7-N,7-N-dimethyl-9H-carbazole-1,7-dicarboxamide is sourced from PubChem (CID 130362471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).