N-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide

C25H25FN4O3 — CID 110109833

IUPACN-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccccc2C(=O)N2C[C@@H]3CC[C@H](Oc4cccc(F)c4)[C@@H]3C2)n1
InChIInChI=1S/C25H25FN4O3/c1-29-12-11-22(28-29)24(31)27-21-8-3-2-7-19(21)25(32)30-14-16-9-10-23(20(16)15-30)33-18-6-4-5-17(26)13-18/h2-8,11-13,16,20,23H,9-10,14-15H2,1H3,(H,27,31)/t16-,20+,23-/m0/s1
InChIKeyXVCPNTHWZKJOGP-YBVWCTEOSA-N
MW448.50 g/mol
LogP3.74
Rot. Bonds5

About N-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide

N-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 110109833) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID110109833
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC NameN-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccccc2C(=O)N2C[C@@H]3CC[C@H](Oc4cccc(F)c4)[C@@H]3C2)n1
InChIInChI=1S/C25H25FN4O3/c1-29-12-11-22(28-29)24(31)27-21-8-3-2-7-19(21)25(32)30-14-16-9-10-23(20(16)15-30)33-18-6-4-5-17(26)13-18/h2-8,11-13,16,20,23H,9-10,14-15H2,1H3,(H,27,31)/t16-,20+,23-/m0/s1
InChIKeyXVCPNTHWZKJOGP-YBVWCTEOSA-N
XLogP3.74
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide (CID 110109833) is N-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccccc2C(=O)N2C[C@@H]3CC[C@H](Oc4cccc(F)c4)[C@@H]3C2)n1.
What is the InChIKey of N-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is XVCPNTHWZKJOGP-YBVWCTEOSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-29-12-11-22(28-29)24(31)27-21-8-3-2-7-19(21)25(32)30-14-16-9-10-23(20(16)15-30)33-18-6-4-5-17(26)13-18/h2-8,11-13,16,20,23H,9-10,14-15H2,1H3,(H,27,31)/t16-,20+,23-/m0/s1.
What are the key properties of N-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide?
N-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 110109833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).