N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide

C18H21F3N6O2 — CID 169114364

IUPACN-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide
SMILESC[C@H]1CC[C@H](C2(C(F)(F)F)CC2)N(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)C1
InChIInChI=1S/C18H21F3N6O2/c1-9-2-3-12(17(4-5-17)18(19,20)21)27(8-9)16(29)15(28)25-11-7-23-14(22)10-6-24-26-13(10)11/h6-7,9,12H,2-5,8H2,1H3,(H2,22,23)(H,24,26)(H,25,28)/t9-,12+/m0/s1
InChIKeyBGCFATLDNAEHAA-JOYOIKCWSA-N
MW410.40 g/mol
LogP2.45
Rot. Bonds2

About N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide

N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 169114364) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide
PubChem CID169114364
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC NameN-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide
SMILESC[C@H]1CC[C@H](C2(C(F)(F)F)CC2)N(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)C1
InChIInChI=1S/C18H21F3N6O2/c1-9-2-3-12(17(4-5-17)18(19,20)21)27(8-9)16(29)15(28)25-11-7-23-14(22)10-6-24-26-13(10)11/h6-7,9,12H,2-5,8H2,1H3,(H2,22,23)(H,24,26)(H,25,28)/t9-,12+/m0/s1
InChIKeyBGCFATLDNAEHAA-JOYOIKCWSA-N
XLogP2.45
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide (CID 169114364) is N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide is C[C@H]1CC[C@H](C2(C(F)(F)F)CC2)N(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)C1.
What is the InChIKey of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide?
The InChIKey is BGCFATLDNAEHAA-JOYOIKCWSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c1-9-2-3-12(17(4-5-17)18(19,20)21)27(8-9)16(29)15(28)25-11-7-23-14(22)10-6-24-26-13(10)11/h6-7,9,12H,2-5,8H2,1H3,(H2,22,23)(H,24,26)(H,25,28)/t9-,12+/m0/s1.
What are the key properties of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide?
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 410.40 g/mol, XLogP of 2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 169114364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).