N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide

C19H23FN4O2 — CID 97379082

IUPACN-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@@H]2CN(Cc3ccc(F)cc3)[C@@H]3CCCO[C@@H]32)cn1
InChIInChI=1S/C19H23FN4O2/c1-23-11-14(9-21-23)19(25)22-16-12-24(17-3-2-8-26-18(16)17)10-13-4-6-15(20)7-5-13/h4-7,9,11,16-18H,2-3,8,10,12H2,1H3,(H,22,25)/t16-,17-,18-/m1/s1
InChIKeyBNABWWQCZAPJEX-KZNAEPCWSA-N
MW358.42 g/mol
LogP1.72
Rot. Bonds4

About N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide

N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 97379082) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
PubChem CID97379082
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC NameN-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@@H]2CN(Cc3ccc(F)cc3)[C@@H]3CCCO[C@@H]32)cn1
InChIInChI=1S/C19H23FN4O2/c1-23-11-14(9-21-23)19(25)22-16-12-24(17-3-2-8-26-18(16)17)10-13-4-6-15(20)7-5-13/h4-7,9,11,16-18H,2-3,8,10,12H2,1H3,(H,22,25)/t16-,17-,18-/m1/s1
InChIKeyBNABWWQCZAPJEX-KZNAEPCWSA-N
XLogP1.72
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide (CID 97379082) is N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@@H]2CN(Cc3ccc(F)cc3)[C@@H]3CCCO[C@@H]32)cn1.
What is the InChIKey of N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is BNABWWQCZAPJEX-KZNAEPCWSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-23-11-14(9-21-23)19(25)22-16-12-24(17-3-2-8-26-18(16)17)10-13-4-6-15(20)7-5-13/h4-7,9,11,16-18H,2-3,8,10,12H2,1H3,(H,22,25)/t16-,17-,18-/m1/s1.
What are the key properties of N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide?
N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 97379082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).