(3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

C18H23F3N4O5 — CID 155838668

IUPAC(3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H](C(=O)NC3CC3)C[C@H]3OCC[C@H]32)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3.C2HF3O2/c1-22-15-7-14(17-9-18-15)20-8-10(16(21)19-11-2-3-11)6-13-12(20)4-5-23-13;3-2(4,5)1(6)7/h7,9-13H,2-6,8H2,1H3,(H,19,21);(H,6,7)/t10-,12+,13+;/m0./s1
InChIKeyGGACUAWKTYLLOL-JJZGMWGRSA-N
MW432.40 g/mol
LogP1.38
Rot. Bonds4

About (3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

(3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155838668) has the molecular formula C18H23F3N4O5 and a molecular weight of 432.40 g/mol. Its IUPAC name is (3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155838668
Molecular FormulaC18H23F3N4O5
Molecular Weight432.40 g/mol
Exact Mass432.16
IUPAC Name(3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@@H](C(=O)NC3CC3)C[C@H]3OCC[C@H]32)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3.C2HF3O2/c1-22-15-7-14(17-9-18-15)20-8-10(16(21)19-11-2-3-11)6-13-12(20)4-5-23-13;3-2(4,5)1(6)7/h7,9-13H,2-6,8H2,1H3,(H,19,21);(H,6,7)/t10-,12+,13+;/m0./s1
InChIKeyGGACUAWKTYLLOL-JJZGMWGRSA-N
XLogP1.38
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,4S,7aS)-N-cyclopropyl-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97362898
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364981
(3aS,4R,7aS)-N-cyclopropyl-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97365027
(3aS,4S,7aS)-N-(2-methoxyethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97949913
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127022239
(3aR,5R,7aR)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127024003
(4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824823
3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155825142
N-[[(1R,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155827134
(4S,4aS,8aS)-6-(6-methoxypyrimidin-4-yl)-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155827283
(3aR,6S,7aR)-N-propan-2-yl-4-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155828070
3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155837206

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155838668) is (3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@@H](C(=O)NC3CC3)C[C@H]3OCC[C@H]32)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GGACUAWKTYLLOL-JJZGMWGRSA-N. The full InChI is InChI=1S/C16H22N4O3.C2HF3O2/c1-22-15-7-14(17-9-18-15)20-8-10(16(21)19-11-2-3-11)6-13-12(20)4-5-23-13;3-2(4,5)1(6)7/h7,9-13H,2-6,8H2,1H3,(H,19,21);(H,6,7)/t10-,12+,13+;/m0./s1.
What are the key properties of (3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 432.40 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-N-cyclopropyl-4-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).