(3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol

C20H21F2N7O2 — CID 164854592

IUPAC(3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol
SMILESN[C@H]1CCN(c2ccc(-c3cc(OCC(F)F)cn4nc5[nH]ncc5c34)cn2)C[C@H]1O
InChIInChI=1S/C20H21F2N7O2/c21-17(22)10-31-12-5-13(19-14-7-25-26-20(14)27-29(19)8-12)11-1-2-18(24-6-11)28-4-3-15(23)16(30)9-28/h1-2,5-8,15-17,30H,3-4,9-10,23H2,(H,26,27)/t15-,16+/m0/s1
InChIKeyPWCSKYLHPLDADG-JKSUJKDBSA-N
MW429.43 g/mol
LogP1.81
Rot. Bonds5

About (3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol

(3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol (PubChem CID 164854592) has the molecular formula C20H21F2N7O2 and a molecular weight of 429.43 g/mol. Its IUPAC name is (3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol
PubChem CID164854592
Molecular FormulaC20H21F2N7O2
Molecular Weight429.43 g/mol
Exact Mass429.17
IUPAC Name(3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol
SMILESN[C@H]1CCN(c2ccc(-c3cc(OCC(F)F)cn4nc5[nH]ncc5c34)cn2)C[C@H]1O
InChIInChI=1S/C20H21F2N7O2/c21-17(22)10-31-12-5-13(19-14-7-25-26-20(14)27-29(19)8-12)11-1-2-18(24-6-11)28-4-3-15(23)16(30)9-28/h1-2,5-8,15-17,30H,3-4,9-10,23H2,(H,26,27)/t15-,16+/m0/s1
InChIKeyPWCSKYLHPLDADG-JKSUJKDBSA-N
XLogP1.81
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol with MolForge

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Related Compounds

N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide
CID 164854618
(3R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]pyrrolidin-3-amine
CID 170450847
10-ethoxy-12-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
CID 175757302
tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate
CID 164854667
N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide
CID 171593161
2-chloro-N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluorobenzamide
CID 171593185
3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 164854697
12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid
CID 170429911
(1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine
CID 170450800
2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide
CID 170429947
(3R,4R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-fluoro-5-methoxy-2-pyridinyl)oxy]pyrrolidin-3-amine
CID 170450964
1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride
CID 164854655

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol?
The IUPAC name of (3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol (CID 164854592) is (3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol.
What is the SMILES notation for (3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol is N[C@H]1CCN(c2ccc(-c3cc(OCC(F)F)cn4nc5[nH]ncc5c34)cn2)C[C@H]1O.
What is the InChIKey of (3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol?
The InChIKey is PWCSKYLHPLDADG-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H21F2N7O2/c21-17(22)10-31-12-5-13(19-14-7-25-26-20(14)27-29(19)8-12)11-1-2-18(24-6-11)28-4-3-15(23)16(30)9-28/h1-2,5-8,15-17,30H,3-4,9-10,23H2,(H,26,27)/t15-,16+/m0/s1.
What are the key properties of (3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol?
(3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol has a molecular weight of 429.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 164854592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).