(3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H23F6N5O6 — CID 127022309

IUPAC(3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1ccccn1)[C@@H]1COC[C@H]2CN(c3ncccn3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O2.2C2HF3O2/c24-17(22-8-14-4-1-2-5-19-14)16-12-25-11-13-9-23(10-15(13)16)18-20-6-3-7-21-18;2*3-2(4,5)1(6)7/h1-7,13,15-16H,8-12H2,(H,22,24);2*(H,6,7)/t13-,15-,16-;;/m1../s1
InChIKeyQEVQQJIHUJCQTF-GKVXBRAESA-N
MW567.44 g/mol
LogP2.15
Rot. Bonds4

About (3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022309) has the molecular formula C22H23F6N5O6 and a molecular weight of 567.44 g/mol. Its IUPAC name is (3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022309
Molecular FormulaC22H23F6N5O6
Molecular Weight567.44 g/mol
Exact Mass567.16
IUPAC Name(3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1ccccn1)[C@@H]1COC[C@H]2CN(c3ncccn3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O2.2C2HF3O2/c24-17(22-8-14-4-1-2-5-19-14)16-12-25-11-13-9-23(10-15(13)16)18-20-6-3-7-21-18;2*3-2(4,5)1(6)7/h1-7,13,15-16H,8-12H2,(H,22,24);2*(H,6,7)/t13-,15-,16-;;/m1../s1
InChIKeyQEVQQJIHUJCQTF-GKVXBRAESA-N
XLogP2.15
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

4-[2-(Tetrahydro-furan-3-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-2-one
CID 117685245
(3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97362642
(3aR,7R,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97364673
(3aR,7aR)-N-(pyridin-2-ylmethyl)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 97387292
(3aR,7aR)-N-(2-pyridin-2-ylethyl)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 97949899
(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97364932
1-methyl-7-(oxan-4-ylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 118747200
2-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 125245937
(2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021326
(3aS,7aS)-2-(pyridin-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 127021792
N-pyridin-3-yl-2-[(1R,5S)-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 127021818
(3aR,7R,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127022488

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127022309) is (3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1ccccn1)[C@@H]1COC[C@H]2CN(c3ncccn3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QEVQQJIHUJCQTF-GKVXBRAESA-N. The full InChI is InChI=1S/C18H21N5O2.2C2HF3O2/c24-17(22-8-14-4-1-2-5-19-14)16-12-25-11-13-9-23(10-15(13)16)18-20-6-3-7-21-18;2*3-2(4,5)1(6)7/h1-7,13,15-16H,8-12H2,(H,22,24);2*(H,6,7)/t13-,15-,16-;;/m1../s1.
What are the key properties of (3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-N-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).