(1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine

C23H28F3N3S — CID 51356295

IUPAC(1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESFC(F)(F)CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C23H28F3N3S/c24-23(25,26)13-27-21-28-18-11-17-15(10-20(18)30-21)9-19-16-3-1-2-6-22(16,17)7-8-29(19)12-14-4-5-14/h10-11,14,16,19H,1-9,12-13H2,(H,27,28)/t16-,19+,22+/m0/s1
InChIKeyTWQQFRJQSQBQAP-DKZVUGQWSA-N
MW435.56 g/mol
LogP5.74
Rot. Bonds4

About (1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine

(1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine (PubChem CID 51356295) has the molecular formula C23H28F3N3S and a molecular weight of 435.56 g/mol. Its IUPAC name is (1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine.

Molecular Properties

Compound Name(1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
PubChem CID51356295
Molecular FormulaC23H28F3N3S
Molecular Weight435.56 g/mol
Exact Mass435.20
IUPAC Name(1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESFC(F)(F)CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIInChI=1S/C23H28F3N3S/c24-23(25,26)13-27-21-28-18-11-17-15(10-20(18)30-21)9-19-16-3-1-2-6-22(16,17)7-8-29(19)12-14-4-5-14/h10-11,14,16,19H,1-9,12-13H2,(H,27,28)/t16-,19+,22+/m0/s1
InChIKeyTWQQFRJQSQBQAP-DKZVUGQWSA-N
XLogP5.74
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
The IUPAC name of (1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine (CID 51356295) is (1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine.
What is the SMILES notation for (1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
The canonical SMILES for (1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine is FC(F)(F)CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1.
What is the InChIKey of (1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
The InChIKey is TWQQFRJQSQBQAP-DKZVUGQWSA-N. The full InChI is InChI=1S/C23H28F3N3S/c24-23(25,26)13-27-21-28-18-11-17-15(10-20(18)30-21)9-19-16-3-1-2-6-22(16,17)7-8-29(19)12-14-4-5-14/h10-11,14,16,19H,1-9,12-13H2,(H,27,28)/t16-,19+,22+/m0/s1.
What are the key properties of (1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
(1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine has a molecular weight of 435.56 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13R)-20-(cyclopropylmethyl)-N-(2,2,2-trifluoroethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine is sourced from PubChem (CID 51356295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).