(3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H26F6N4O6 — CID 127022152

IUPAC(3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@H]3O[C@@H](C(=O)NC4CC4)CC[C@H]32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.2C2HF3O2/c1-19-9-11(8-17-19)10-20-7-6-14-13(20)4-5-15(22-14)16(21)18-12-2-3-12;2*3-2(4,5)1(6)7/h8-9,12-15H,2-7,10H2,1H3,(H,18,21);2*(H,6,7)/t13-,14-,15-;;/m1../s1
InChIKeyGOEGQYCIUXBXGH-CRCLDWEMSA-N
MW532.44 g/mol
LogP2.09
Rot. Bonds4

About (3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022152) has the molecular formula C20H26F6N4O6 and a molecular weight of 532.44 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022152
Molecular FormulaC20H26F6N4O6
Molecular Weight532.44 g/mol
Exact Mass532.18
IUPAC Name(3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@H]3O[C@@H](C(=O)NC4CC4)CC[C@H]32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.2C2HF3O2/c1-19-9-11(8-17-19)10-20-7-6-14-13(20)4-5-15(22-14)16(21)18-12-2-3-12;2*3-2(4,5)1(6)7/h8-9,12-15H,2-7,10H2,1H3,(H,18,21);2*(H,6,7)/t13-,14-,15-;;/m1../s1
InChIKeyGOEGQYCIUXBXGH-CRCLDWEMSA-N
XLogP2.09
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127022152) is (3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC[C@H]3O[C@@H](C(=O)NC4CC4)CC[C@H]32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GOEGQYCIUXBXGH-CRCLDWEMSA-N. The full InChI is InChI=1S/C16H24N4O2.2C2HF3O2/c1-19-9-11(8-17-19)10-20-7-6-14-13(20)4-5-15(22-14)16(21)18-12-2-3-12;2*3-2(4,5)1(6)7/h8-9,12-15H,2-7,10H2,1H3,(H,18,21);2*(H,6,7)/t13-,14-,15-;;/m1../s1.
What are the key properties of (3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).