3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide

C19H23F2N7O2 — CID 140627285

IUPAC3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1ccc2c(c1)COCC2
InChIInChI=1S/C19H23F2N7O2/c20-19(21)6-1-2-13(15(19)22)25-18-26-17(14(16(23)29)27-28-18)24-12-4-3-10-5-7-30-9-11(10)8-12/h3-4,8,13,15H,1-2,5-7,9,22H2,(H2,23,29)(H2,24,25,26,28)/t13-,15-/m1/s1
InChIKeyOSCMRAHNENPVLT-UKRRQHHQSA-N
MW419.44 g/mol
LogP1.71
Rot. Bonds5

About 3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide

3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide (PubChem CID 140627285) has the molecular formula C19H23F2N7O2 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide
PubChem CID140627285
Molecular FormulaC19H23F2N7O2
Molecular Weight419.44 g/mol
Exact Mass419.19
IUPAC Name3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1ccc2c(c1)COCC2
InChIInChI=1S/C19H23F2N7O2/c20-19(21)6-1-2-13(15(19)22)25-18-26-17(14(16(23)29)27-28-18)24-12-4-3-10-5-7-30-9-11(10)8-12/h3-4,8,13,15H,1-2,5-7,9,22H2,(H2,23,29)(H2,24,25,26,28)/t13-,15-/m1/s1
InChIKeyOSCMRAHNENPVLT-UKRRQHHQSA-N
XLogP1.71
TPSA141.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide (CID 140627285) is 3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1ccc2c(c1)COCC2.
What is the InChIKey of 3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide?
The InChIKey is OSCMRAHNENPVLT-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H23F2N7O2/c20-19(21)6-1-2-13(15(19)22)25-18-26-17(14(16(23)29)27-28-18)24-12-4-3-10-5-7-30-9-11(10)8-12/h3-4,8,13,15H,1-2,5-7,9,22H2,(H2,23,29)(H2,24,25,26,28)/t13-,15-/m1/s1.
What are the key properties of 3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide?
3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide has a molecular weight of 419.44 g/mol, XLogP of 1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-(3,4-dihydro-1H-isochromen-7-ylamino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 140627285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).