N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

C21H18F3N5O — CID 177296209

IUPACN-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCn2nc(-c3ccnc(C4CC4)c3)cc21)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)19-4-3-14(11-26-19)20(30)27-15-6-8-29-18(15)10-17(28-29)13-5-7-25-16(9-13)12-1-2-12/h3-5,7,9-12,15H,1-2,6,8H2,(H,27,30)/t15-/m1/s1
InChIKeyPDTUGNHEBRCVLG-OAHLLOKOSA-N
MW413.40 g/mol
LogP4.11
Rot. Bonds4

About N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 177296209) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID177296209
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC NameN-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCn2nc(-c3ccnc(C4CC4)c3)cc21)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)19-4-3-14(11-26-19)20(30)27-15-6-8-29-18(15)10-17(28-29)13-5-7-25-16(9-13)12-1-2-12/h3-5,7,9-12,15H,1-2,6,8H2,(H,27,30)/t15-/m1/s1
InChIKeyPDTUGNHEBRCVLG-OAHLLOKOSA-N
XLogP4.11
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 177296209) is N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is O=C(N[C@@H]1CCn2nc(-c3ccnc(C4CC4)c3)cc21)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is PDTUGNHEBRCVLG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)19-4-3-14(11-26-19)20(30)27-15-6-8-29-18(15)10-17(28-29)13-5-7-25-16(9-13)12-1-2-12/h3-5,7,9-12,15H,1-2,6,8H2,(H,27,30)/t15-/m1/s1.
What are the key properties of N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 177296209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).