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

C22H29F2N5O2 — CID 58431801

IUPACtert-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
SMILESCN1C[C@H](N2Cc3cn[nH]c3C2)C[C@H](NC(=O)OC(C)(C)C)C1c1cc(F)ccc1F
InChIInChI=1S/C22H29F2N5O2/c1-22(2,3)31-21(30)26-18-8-15(29-10-13-9-25-27-19(13)12-29)11-28(4)20(18)16-7-14(23)5-6-17(16)24/h5-7,9,15,18,20H,8,10-12H2,1-4H3,(H,25,27)(H,26,30)/t15-,18+,20?/m1/s1
InChIKeyVSSAOVAPTQDQEH-GSPDCJABSA-N
MW433.50 g/mol
LogP3.34
Rot. Bonds3

About 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

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 (PubChem CID 58431801) has the molecular formula C22H29F2N5O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58431801
Molecular FormulaC22H29F2N5O2
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC Nametert-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
SMILESCN1C[C@H](N2Cc3cn[nH]c3C2)C[C@H](NC(=O)OC(C)(C)C)C1c1cc(F)ccc1F
InChIInChI=1S/C22H29F2N5O2/c1-22(2,3)31-21(30)26-18-8-15(29-10-13-9-25-27-19(13)12-29)11-28(4)20(18)16-7-14(23)5-6-17(16)24/h5-7,9,15,18,20H,8,10-12H2,1-4H3,(H,25,27)(H,26,30)/t15-,18+,20?/m1/s1
InChIKeyVSSAOVAPTQDQEH-GSPDCJABSA-N
XLogP3.34
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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,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)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamic acid
CID 67389033
[(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,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
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-[(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
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
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-ethoxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 118614427
tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
CID 144979208
(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
CID 58431789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C[C@H](N2Cc3cn[nH]c3C2)C[C@H](NC(=O)OC(C)(C)C)C1c1cc(F)ccc1F.
What is the InChIKey of 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?
The InChIKey is VSSAOVAPTQDQEH-GSPDCJABSA-N. The full InChI is InChI=1S/C22H29F2N5O2/c1-22(2,3)31-21(30)26-18-8-15(29-10-13-9-25-27-19(13)12-29)11-28(4)20(18)16-7-14(23)5-6-17(16)24/h5-7,9,15,18,20H,8,10-12H2,1-4H3,(H,25,27)(H,26,30)/t15-,18+,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 433.50 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58431801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).