(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C18H22F4N4O4 — CID 155827229

IUPAC(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)[C@H]1CN(c2ncc(F)cn2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN4O2.C2HF3O2/c17-11-6-19-16(20-7-11)21-8-13(12-3-4-23-14(12)9-21)15(22)18-5-10-1-2-10;3-2(4,5)1(6)7/h6-7,10,12-14H,1-5,8-9H2,(H,18,22);(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyQEQGGQRJSHSOKR-NPTJMSEESA-N
MW434.39 g/mol
LogP1.62
Rot. Bonds4

About (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155827229) has the molecular formula C18H22F4N4O4 and a molecular weight of 434.39 g/mol. Its IUPAC name is (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155827229
Molecular FormulaC18H22F4N4O4
Molecular Weight434.39 g/mol
Exact Mass434.16
IUPAC Name(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)[C@H]1CN(c2ncc(F)cn2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN4O2.C2HF3O2/c17-11-6-19-16(20-7-11)21-8-13(12-3-4-23-14(12)9-21)15(22)18-5-10-1-2-10;3-2(4,5)1(6)7/h6-7,10,12-14H,1-5,8-9H2,(H,18,22);(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyQEQGGQRJSHSOKR-NPTJMSEESA-N
XLogP1.62
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364994
(3aS,4S,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 98810469
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021560
(2S,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021888
[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022368
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022398
[(2R,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023127
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364980
(3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364995
[(3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone
CID 97365051
(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97387312
2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide
CID 97387656

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155827229) is (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CC1)[C@H]1CN(c2ncc(F)cn2)C[C@H]2OCC[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QEQGGQRJSHSOKR-NPTJMSEESA-N. The full InChI is InChI=1S/C16H21FN4O2.C2HF3O2/c17-11-6-19-16(20-7-11)21-8-13(12-3-4-23-14(12)9-21)15(22)18-5-10-1-2-10;3-2(4,5)1(6)7/h6-7,10,12-14H,1-5,8-9H2,(H,18,22);(H,6,7)/t12-,13-,14+;/m0./s1.
What are the key properties of (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 434.39 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).