tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C29H37ClFN7O4 — CID 150510931

IUPACtert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(-c5ccnc(F)c5Cl)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H37ClFN7O4/c1-17-24(35-27(39)42-28(2,3)4)29(16-41-17)9-12-37(13-10-29)19-15-33-23-22(18-8-11-32-25(31)21(18)30)36-38(26(23)34-19)20-7-5-6-14-40-20/h8,11,15,17,20,24H,5-7,9-10,12-14,16H2,1-4H3,(H,35,39)/t17-,20?,24+/m0/s1
InChIKeyHZVALKKYUOLSPH-MGBPKRAHSA-N
MW602.11 g/mol
LogP5.28
Rot. Bonds4

About tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 150510931) has the molecular formula C29H37ClFN7O4 and a molecular weight of 602.11 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID150510931
Molecular FormulaC29H37ClFN7O4
Molecular Weight602.11 g/mol
Exact Mass601.26
IUPAC Nametert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(-c5ccnc(F)c5Cl)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H37ClFN7O4/c1-17-24(35-27(39)42-28(2,3)4)29(16-41-17)9-12-37(13-10-29)19-15-33-23-22(18-8-11-32-25(31)21(18)30)36-38(26(23)34-19)20-7-5-6-14-40-20/h8,11,15,17,20,24H,5-7,9-10,12-14,16H2,1-4H3,(H,35,39)/t17-,20?,24+/m0/s1
InChIKeyHZVALKKYUOLSPH-MGBPKRAHSA-N
XLogP5.28
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 126484184
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CID 118540047
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CID 118540115
CID 118540115
CID 118540210
CID 118540210
CID 118540276
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CID 124148107
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CID 132166850
CID 132166850
CID 132167093
CID 132167093
CID 132167159
CID 132167159
CID 142484381
CID 142484381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 150510931) is tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3cnc4c(-c5ccnc(F)c5Cl)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is HZVALKKYUOLSPH-MGBPKRAHSA-N. The full InChI is InChI=1S/C29H37ClFN7O4/c1-17-24(35-27(39)42-28(2,3)4)29(16-41-17)9-12-37(13-10-29)19-15-33-23-22(18-8-11-32-25(31)21(18)30)36-38(26(23)34-19)20-7-5-6-14-40-20/h8,11,15,17,20,24H,5-7,9-10,12-14,16H2,1-4H3,(H,35,39)/t17-,20?,24+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 602.11 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 150510931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).