4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C18H21F3N6O2 — CID 138560898

IUPAC4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(N2CCN(C(=O)NCC(F)(F)F)CC2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C18H21F3N6O2/c19-18(20,21)10-23-17(29)27-7-5-26(6-8-27)13-9-14(25-16(28)11-1-2-11)24-15-12(13)3-4-22-15/h3-4,9,11H,1-2,5-8,10H2,(H,23,29)(H2,22,24,25,28)
InChIKeyAGVOQTJHSVTWMV-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.31
Rot. Bonds4

About 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 138560898) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID138560898
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC Name4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(N2CCN(C(=O)NCC(F)(F)F)CC2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C18H21F3N6O2/c19-18(20,21)10-23-17(29)27-7-5-26(6-8-27)13-9-14(25-16(28)11-1-2-11)24-15-12(13)3-4-22-15/h3-4,9,11H,1-2,5-8,10H2,(H,23,29)(H2,22,24,25,28)
InChIKeyAGVOQTJHSVTWMV-UHFFFAOYSA-N
XLogP2.31
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 138560898) is 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is O=C(Nc1cc(N2CCN(C(=O)NCC(F)(F)F)CC2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is AGVOQTJHSVTWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c19-18(20,21)10-23-17(29)27-7-5-26(6-8-27)13-9-14(25-16(28)11-1-2-11)24-15-12(13)3-4-22-15/h3-4,9,11H,1-2,5-8,10H2,(H,23,29)(H2,22,24,25,28).
What are the key properties of 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 410.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 138560898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).