1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide

C17H19F3N6O3 — CID 129199494

IUPAC1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILES[H]/N=C/[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OCC(F)(F)F)nc2)n1
InChIInChI=1S/C17H19F3N6O3/c18-17(19,20)9-29-14-2-1-11(6-23-14)24-16-12(15(22)27)7-26(25-16)13-8-28-4-3-10(13)5-21/h1-2,5-7,10,13,21H,3-4,8-9H2,(H2,22,27)(H,24,25)/b21-5+/t10-,13+/m1/s1
InChIKeyRMSYOGWZHCSOMH-ZHMJCDESSA-N
MW412.37 g/mol
LogP2.29
Rot. Bonds7

About 1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide

1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide (PubChem CID 129199494) has the molecular formula C17H19F3N6O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
PubChem CID129199494
Molecular FormulaC17H19F3N6O3
Molecular Weight412.37 g/mol
Exact Mass412.15
IUPAC Name1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILES[H]/N=C/[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OCC(F)(F)F)nc2)n1
InChIInChI=1S/C17H19F3N6O3/c18-17(19,20)9-29-14-2-1-11(6-23-14)24-16-12(15(22)27)7-26(25-16)13-8-28-4-3-10(13)5-21/h1-2,5-7,10,13,21H,3-4,8-9H2,(H2,22,27)(H,24,25)/b21-5+/t10-,13+/m1/s1
InChIKeyRMSYOGWZHCSOMH-ZHMJCDESSA-N
XLogP2.29
TPSA128.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide (CID 129199494) is 1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide is [H]/N=C/[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OCC(F)(F)F)nc2)n1.
What is the InChIKey of 1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The InChIKey is RMSYOGWZHCSOMH-ZHMJCDESSA-N. The full InChI is InChI=1S/C17H19F3N6O3/c18-17(19,20)9-29-14-2-1-11(6-23-14)24-16-12(15(22)27)7-26(25-16)13-8-28-4-3-10(13)5-21/h1-2,5-7,10,13,21H,3-4,8-9H2,(H2,22,27)(H,24,25)/b21-5+/t10-,13+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?
1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide has a molecular weight of 412.37 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-methanimidoyloxan-3-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 129199494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).