tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate

C21H30ClN5O3 — CID 177282312

IUPACtert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate
SMILESC[C@H]1CN(c2nn(C3CCCCO3)c3cc(Cl)ncc23)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30ClN5O3/c1-13-11-26(12-15(13)24-20(28)30-21(2,3)4)19-14-10-23-17(22)9-16(14)27(25-19)18-7-5-6-8-29-18/h9-10,13,15,18H,5-8,11-12H2,1-4H3,(H,24,28)/t13-,15+,18?/m0/s1
InChIKeyANRQBNANRWHPOF-POXCNRTASA-N
MW435.96 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate (PubChem CID 177282312) has the molecular formula C21H30ClN5O3 and a molecular weight of 435.96 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate
PubChem CID177282312
Molecular FormulaC21H30ClN5O3
Molecular Weight435.96 g/mol
Exact Mass435.20
IUPAC Nametert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate
SMILESC[C@H]1CN(c2nn(C3CCCCO3)c3cc(Cl)ncc23)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30ClN5O3/c1-13-11-26(12-15(13)24-20(28)30-21(2,3)4)19-14-10-23-17(22)9-16(14)27(25-19)18-7-5-6-8-29-18/h9-10,13,15,18H,5-8,11-12H2,1-4H3,(H,24,28)/t13-,15+,18?/m0/s1
InChIKeyANRQBNANRWHPOF-POXCNRTASA-N
XLogP4.13
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170351522
tert-butyl 5-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 170352245
N-[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 170351720
tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
CID 162752504
6-chloro-3-(cyclopropylmethyl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
CID 170351982
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate
CID 170961159
N-[3-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 170352001
tert-butyl N-[(3R,4R)-1-(5-amino-1-methylindazol-4-yl)-4-methylpyrrolidin-3-yl]carbamate
CID 175904040
tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate
CID 172626872
tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclopentyl]carbamate
CID 162752494
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate
CID 176977220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate (CID 177282312) is tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate is C[C@H]1CN(c2nn(C3CCCCO3)c3cc(Cl)ncc23)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate?
The InChIKey is ANRQBNANRWHPOF-POXCNRTASA-N. The full InChI is InChI=1S/C21H30ClN5O3/c1-13-11-26(12-15(13)24-20(28)30-21(2,3)4)19-14-10-23-17(22)9-16(14)27(25-19)18-7-5-6-8-29-18/h9-10,13,15,18H,5-8,11-12H2,1-4H3,(H,24,28)/t13-,15+,18?/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate has a molecular weight of 435.96 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 177282312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).