tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate

C22H28F2N6O3 — CID 58431783

IUPACtert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate
SMILESCN1C(=O)[C@@H](N2Cc3[nH]nc(N)c3C2)C[C@H](NC(=O)OC(C)(C)C)C1c1cc(F)ccc1F
InChIInChI=1S/C22H28F2N6O3/c1-22(2,3)33-21(32)26-15-8-17(30-9-13-16(10-30)27-28-19(13)25)20(31)29(4)18(15)12-7-11(23)5-6-14(12)24/h5-7,15,17-18H,8-10H2,1-4H3,(H,26,32)(H3,25,27,28)/t15-,17-,18?/m0/s1
InChIKeyPJWJKWCIUOJRSI-LUIZSJORSA-N
MW462.50 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate

tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate (PubChem CID 58431783) has the molecular formula C22H28F2N6O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate
PubChem CID58431783
Molecular FormulaC22H28F2N6O3
Molecular Weight462.50 g/mol
Exact Mass462.22
IUPAC Nametert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate
SMILESCN1C(=O)[C@@H](N2Cc3[nH]nc(N)c3C2)C[C@H](NC(=O)OC(C)(C)C)C1c1cc(F)ccc1F
InChIInChI=1S/C22H28F2N6O3/c1-22(2,3)33-21(32)26-15-8-17(30-9-13-16(10-30)27-28-19(13)25)20(31)29(4)18(15)12-7-11(23)5-6-14(12)24/h5-7,15,17-18H,8-10H2,1-4H3,(H,26,32)(H3,25,27,28)/t15-,17-,18?/m0/s1
InChIKeyPJWJKWCIUOJRSI-LUIZSJORSA-N
XLogP2.45
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-oxopiperidin-3-yl]carbamate
CID 123321976
[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methyl-6-oxopiperidin-3-yl]carbamic acid
CID 67389065
tert-butyl N-[(3S,5R)-5-(3-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)thian-3-yl]carbamate
CID 70926576
tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-methylpiperidin-3-yl]carbamate
CID 58431801
methyl 6-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 141471864
5-[(6R)-5-amino-6-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine
CID 70274148
tert-butyl N-[(2R,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-yl]carbamate
CID 144500083
tert-butyl N-[(3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]carbamate
CID 58431816
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 118613995
tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate
CID 143767052
tert-butyl N-[(2S,3S)-2-(2,5-difluorophenyl)-5-hydroxyoxan-3-yl]carbamate
CID 140670892
tert-butyl N-[(3S)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate
CID 58431803

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate (CID 58431783) is tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate is CN1C(=O)[C@@H](N2Cc3[nH]nc(N)c3C2)C[C@H](NC(=O)OC(C)(C)C)C1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate?
The InChIKey is PJWJKWCIUOJRSI-LUIZSJORSA-N. The full InChI is InChI=1S/C22H28F2N6O3/c1-22(2,3)33-21(32)26-15-8-17(30-9-13-16(10-30)27-28-19(13)25)20(31)29(4)18(15)12-7-11(23)5-6-14(12)24/h5-7,15,17-18H,8-10H2,1-4H3,(H,26,32)(H3,25,27,28)/t15-,17-,18?/m0/s1.
What are the key properties of tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate?
tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate has a molecular weight of 462.50 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)-1-methyl-6-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 58431783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).