(3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide

C26H31FN4O2 — CID 24784230

IUPAC(3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide
SMILESCN1CCC(N(C(=O)N2NC3c4cc(F)ccc4OC[C@@H]3[C@H]2c2ccccc2)C2CC2)CC1
InChIInChI=1S/C26H31FN4O2/c1-29-13-11-20(12-14-29)30(19-8-9-19)26(32)31-25(17-5-3-2-4-6-17)22-16-33-23-10-7-18(27)15-21(23)24(22)28-31/h2-7,10,15,19-20,22,24-25,28H,8-9,11-14,16H2,1H3/t22-,24?,25+/m0/s1
InChIKeyUGIOMWZUHTYDOH-DEWJTGPOSA-N
MW450.56 g/mol
LogP4.12
Rot. Bonds3

About (3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide

(3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide (PubChem CID 24784230) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is (3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide.

Molecular Properties

Compound Name(3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide
PubChem CID24784230
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name(3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide
SMILESCN1CCC(N(C(=O)N2NC3c4cc(F)ccc4OC[C@@H]3[C@H]2c2ccccc2)C2CC2)CC1
InChIInChI=1S/C26H31FN4O2/c1-29-13-11-20(12-14-29)30(19-8-9-19)26(32)31-25(17-5-3-2-4-6-17)22-16-33-23-10-7-18(27)15-21(23)24(22)28-31/h2-7,10,15,19-20,22,24-25,28H,8-9,11-14,16H2,1H3/t22-,24?,25+/m0/s1
InChIKeyUGIOMWZUHTYDOH-DEWJTGPOSA-N
XLogP4.12
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide?
The IUPAC name of (3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide (CID 24784230) is (3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide.
What is the SMILES notation for (3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide?
The canonical SMILES for (3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide is CN1CCC(N(C(=O)N2NC3c4cc(F)ccc4OC[C@@H]3[C@H]2c2ccccc2)C2CC2)CC1.
What is the InChIKey of (3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide?
The InChIKey is UGIOMWZUHTYDOH-DEWJTGPOSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-29-13-11-20(12-14-29)30(19-8-9-19)26(32)31-25(17-5-3-2-4-6-17)22-16-33-23-10-7-18(27)15-21(23)24(22)28-31/h2-7,10,15,19-20,22,24-25,28H,8-9,11-14,16H2,1H3/t22-,24?,25+/m0/s1.
What are the key properties of (3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide?
(3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-N-cyclopropyl-8-fluoro-N-(1-methylpiperidin-4-yl)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c]pyrazole-2-carboxamide is sourced from PubChem (CID 24784230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).