N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C18H17F3N6O2 — CID 177051367

IUPACN-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc3n(n2)CC[C@@H]3NC(=O)c2cc(C(F)(F)F)nn2C)ccn1
InChIInChI=1S/C18H17F3N6O2/c1-26-14(9-15(25-26)18(19,20)21)17(28)23-11-4-6-27-13(11)8-12(24-27)10-3-5-22-16(7-10)29-2/h3,5,7-9,11H,4,6H2,1-2H3,(H,23,28)/t11-/m0/s1
InChIKeyBTBMEFGZRUOFQW-NSHDSACASA-N
MW406.37 g/mol
LogP2.58
Rot. Bonds4

About N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 177051367) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID177051367
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC NameN-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc3n(n2)CC[C@@H]3NC(=O)c2cc(C(F)(F)F)nn2C)ccn1
InChIInChI=1S/C18H17F3N6O2/c1-26-14(9-15(25-26)18(19,20)21)17(28)23-11-4-6-27-13(11)8-12(24-27)10-3-5-22-16(7-10)29-2/h3,5,7-9,11H,4,6H2,1-2H3,(H,23,28)/t11-/m0/s1
InChIKeyBTBMEFGZRUOFQW-NSHDSACASA-N
XLogP2.58
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 177051367) is N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1cc(-c2cc3n(n2)CC[C@@H]3NC(=O)c2cc(C(F)(F)F)nn2C)ccn1.
What is the InChIKey of N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BTBMEFGZRUOFQW-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-26-14(9-15(25-26)18(19,20)21)17(28)23-11-4-6-27-13(11)8-12(24-27)10-3-5-22-16(7-10)29-2/h3,5,7-9,11H,4,6H2,1-2H3,(H,23,28)/t11-/m0/s1.
What are the key properties of N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 406.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-(2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 177051367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).