6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C20H23F2N5O — CID 67238644

IUPAC6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC(F)(F)[C@@H]3N)cc3c2C(=O)NC3)c1
InChIInChI=1S/C20H23F2N5O/c1-11-4-2-5-13(8-11)25-18-16-12(10-24-19(16)28)9-15(27-18)26-14-6-3-7-20(21,22)17(14)23/h2,4-5,8-9,14,17H,3,6-7,10,23H2,1H3,(H,24,28)(H2,25,26,27)/t14-,17-/m1/s1
InChIKeyFCVUZQDOZYEBBN-RHSMWYFYSA-N
MW387.43 g/mol
LogP3.30
Rot. Bonds4

About 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 67238644) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID67238644
Molecular FormulaC20H23F2N5O
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC(F)(F)[C@@H]3N)cc3c2C(=O)NC3)c1
InChIInChI=1S/C20H23F2N5O/c1-11-4-2-5-13(8-11)25-18-16-12(10-24-19(16)28)9-15(27-18)26-14-6-3-7-20(21,22)17(14)23/h2,4-5,8-9,14,17H,3,6-7,10,23H2,1H3,(H,24,28)(H2,25,26,27)/t14-,17-/m1/s1
InChIKeyFCVUZQDOZYEBBN-RHSMWYFYSA-N
XLogP3.30
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 67238644) is 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is Cc1cccc(Nc2nc(N[C@@H]3CCCC(F)(F)[C@@H]3N)cc3c2C(=O)NC3)c1.
What is the InChIKey of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is FCVUZQDOZYEBBN-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H23F2N5O/c1-11-4-2-5-13(8-11)25-18-16-12(10-24-19(16)28)9-15(27-18)26-14-6-3-7-20(21,22)17(14)23/h2,4-5,8-9,14,17H,3,6-7,10,23H2,1H3,(H,24,28)(H2,25,26,27)/t14-,17-/m1/s1.
What are the key properties of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 387.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 67238644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).