N-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide

C26H26FN5O2 — CID 177287059

IUPACN-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide
SMILESCCOc1cc(C(=O)N(Cc2cncc3cn[nH]c23)[C@H]2CC[C@H]2N)ccc1-c1cccc(F)c1
InChIInChI=1S/C26H26FN5O2/c1-2-34-24-11-17(6-7-21(24)16-4-3-5-20(27)10-16)26(33)32(23-9-8-22(23)28)15-19-13-29-12-18-14-30-31-25(18)19/h3-7,10-14,22-23H,2,8-9,15,28H2,1H3,(H,30,31)/t22-,23+/m1/s1
InChIKeyPPKGPXVRMGKICO-PKTZIBPZSA-N
MW459.53 g/mol
LogP4.29
Rot. Bonds7

About N-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide

N-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide (PubChem CID 177287059) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide
PubChem CID177287059
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC NameN-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide
SMILESCCOc1cc(C(=O)N(Cc2cncc3cn[nH]c23)[C@H]2CC[C@H]2N)ccc1-c1cccc(F)c1
InChIInChI=1S/C26H26FN5O2/c1-2-34-24-11-17(6-7-21(24)16-4-3-5-20(27)10-16)26(33)32(23-9-8-22(23)28)15-19-13-29-12-18-14-30-31-25(18)19/h3-7,10-14,22-23H,2,8-9,15,28H2,1H3,(H,30,31)/t22-,23+/m1/s1
InChIKeyPPKGPXVRMGKICO-PKTZIBPZSA-N
XLogP4.29
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide
CID 177286902
3-ethoxy-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-[3-(methylamino)cyclobutyl]benzamide
CID 177350304
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1R)-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]benzamide
CID 165385355
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(R)-(1-methylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide
CID 177287073
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide
CID 177350270
3-ethoxy-4-(3-fluorophenyl)-N-[(6-hydroxy-1H-indazol-7-yl)methyl]-N-methylbenzamide
CID 171106955
3-ethoxy-4-(3-fluorophenyl)-N-[(1S)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170020764
3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170020763
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-(1H-pyrazolo[4,3-b]pyridin-7-ylmethyl)benzamide
CID 165385435
3-cyclobutyloxy-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
CID 165385394
3-ethoxy-4-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)-N-[(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]benzamide
CID 177286957
3-ethoxy-N-methyl-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)-4-thiophen-2-ylbenzamide
CID 165385029

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide?
The IUPAC name of N-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide (CID 177287059) is N-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide.
What is the SMILES notation for N-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide?
The canonical SMILES for N-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide is CCOc1cc(C(=O)N(Cc2cncc3cn[nH]c23)[C@H]2CC[C@H]2N)ccc1-c1cccc(F)c1.
What is the InChIKey of N-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide?
The InChIKey is PPKGPXVRMGKICO-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-2-34-24-11-17(6-7-21(24)16-4-3-5-20(27)10-16)26(33)32(23-9-8-22(23)28)15-19-13-29-12-18-14-30-31-25(18)19/h3-7,10-14,22-23H,2,8-9,15,28H2,1H3,(H,30,31)/t22-,23+/m1/s1.
What are the key properties of N-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide?
N-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide has a molecular weight of 459.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-aminocyclobutyl]-3-ethoxy-4-(3-fluorophenyl)-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide is sourced from PubChem (CID 177287059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).