N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H23F6N5O6 — CID 127021825

IUPACN-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(N[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21)c1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O2.2C2HF3O2/c24-17(13-4-1-6-19-10-13)22-15-12-23(18-20-7-3-8-21-18)11-14-5-2-9-25-16(14)15;2*3-2(4,5)1(6)7/h1,3-4,6-8,10,14-16H,2,5,9,11-12H2,(H,22,24);2*(H,6,7)/t14-,15+,16-;;/m0../s1
InChIKeySFTPBNMSSOVBCZ-GHDHQEDTSA-N
MW567.44 g/mol
LogP2.55
Rot. Bonds3

About N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021825) has the molecular formula C22H23F6N5O6 and a molecular weight of 567.44 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021825
Molecular FormulaC22H23F6N5O6
Molecular Weight567.44 g/mol
Exact Mass567.16
IUPAC NameN-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(N[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21)c1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O2.2C2HF3O2/c24-17(13-4-1-6-19-10-13)22-15-12-23(18-20-7-3-8-21-18)11-14-5-2-9-25-16(14)15;2*3-2(4,5)1(6)7/h1,3-4,6-8,10,14-16H,2,5,9,11-12H2,(H,22,24);2*(H,6,7)/t14-,15+,16-;;/m0../s1
InChIKeySFTPBNMSSOVBCZ-GHDHQEDTSA-N
XLogP2.55
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127021825) is N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(N[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21)c1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SFTPBNMSSOVBCZ-GHDHQEDTSA-N. The full InChI is InChI=1S/C18H21N5O2.2C2HF3O2/c24-17(13-4-1-6-19-10-13)22-15-12-23(18-20-7-3-8-21-18)11-14-5-2-9-25-16(14)15;2*3-2(4,5)1(6)7/h1,3-4,6-8,10,14-16H,2,5,9,11-12H2,(H,22,24);2*(H,6,7)/t14-,15+,16-;;/m0../s1.
What are the key properties of N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.44 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).