methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate

C21H21N5O3 — CID 170422445

IUPACmethyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(C#CC3(O)CCCC3)c3[nH]nc(N)c3c2)ccn1
InChIInChI=1S/C21H21N5O3/c1-29-20(27)24-17-12-13(5-9-23-17)15-10-14(4-8-21(28)6-2-3-7-21)18-16(11-15)19(22)26-25-18/h5,9-12,28H,2-3,6-7H2,1H3,(H3,22,25,26)(H,23,24,27)
InChIKeySYKDSULEQYQVID-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.04
Rot. Bonds2

About methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate

methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate (PubChem CID 170422445) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate
PubChem CID170422445
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namemethyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(C#CC3(O)CCCC3)c3[nH]nc(N)c3c2)ccn1
InChIInChI=1S/C21H21N5O3/c1-29-20(27)24-17-12-13(5-9-23-17)15-10-14(4-8-21(28)6-2-3-7-21)18-16(11-15)19(22)26-25-18/h5,9-12,28H,2-3,6-7H2,1H3,(H3,22,25,26)(H,23,24,27)
InChIKeySYKDSULEQYQVID-UHFFFAOYSA-N
XLogP3.04
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol
CID 170352325
methyl N-[4-[3-amino-7-(5-morpholin-4-ylpent-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamate
CID 170422434
1-[2-[3-amino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-7-yl]ethynyl]cyclohexan-1-ol
CID 170352269
[4-[3-amino-7-(3-amino-3-methylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]carbamic acid
CID 170351977
methyl N-[4-[3-amino-7-[4-(difluoromethyl)phenyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate
CID 170422415
1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea
CID 170352100
N-[4-(3-amino-7-bromo-1H-indazol-5-yl)-2-pyridinyl]cyclopropanecarboxamide
CID 170352157
1-[4-(3-amino-7-bromo-1H-indazol-5-yl)-2-pyridinyl]-3-ethylurea
CID 170352441
N-[4-(3-amino-7-bromo-1H-indazol-5-yl)-2-pyridinyl]-3-methylbutanamide
CID 170352373
7-(3,3-dimethylbut-1-ynyl)-5-[2-[[1-(oxan-2-yl)pyrazol-3-yl]amino]-4-pyridinyl]-1H-indazol-3-amine
CID 170352257
methyl N-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)-2-pyridinyl]carbamate;4-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine
CID 175018464
methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 170352350

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate (CID 170422445) is methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cc(C#CC3(O)CCCC3)c3[nH]nc(N)c3c2)ccn1.
What is the InChIKey of methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate?
The InChIKey is SYKDSULEQYQVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-29-20(27)24-17-12-13(5-9-23-17)15-10-14(4-8-21(28)6-2-3-7-21)18-16(11-15)19(22)26-25-18/h5,9-12,28H,2-3,6-7H2,1H3,(H3,22,25,26)(H,23,24,27).
What are the key properties of methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate?
methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate has a molecular weight of 391.43 g/mol, XLogP of 3.04, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-amino-7-[2-(1-hydroxycyclopentyl)ethynyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 170422445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).