N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

C21H27F2N5O3 — CID 135289854

IUPACN-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESO=C(NCC1CC(C(O)F)(C(O)F)C1)C1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C21H27F2N5O3/c22-18(30)21(19(23)31)7-12(8-21)9-25-17(29)14-2-6-28(10-20(14)3-4-20)16-13-1-5-24-15(13)26-11-27-16/h1,5,11-12,14,18-19,30-31H,2-4,6-10H2,(H,25,29)(H,24,26,27)
InChIKeyUDJGZIJGEBMKFT-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.65
Rot. Bonds6

About N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135289854) has the molecular formula C21H27F2N5O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound NameN-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135289854
Molecular FormulaC21H27F2N5O3
Molecular Weight435.48 g/mol
Exact Mass435.21
IUPAC NameN-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESO=C(NCC1CC(C(O)F)(C(O)F)C1)C1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C21H27F2N5O3/c22-18(30)21(19(23)31)7-12(8-21)9-25-17(29)14-2-6-28(10-20(14)3-4-20)16-13-1-5-24-15(13)26-11-27-16/h1,5,11-12,14,18-19,30-31H,2-4,6-10H2,(H,25,29)(H,24,26,27)
InChIKeyUDJGZIJGEBMKFT-UHFFFAOYSA-N
XLogP1.65
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,3-difluorocyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135289860
N-[(2R)-2-cyclopentyl-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308947
N-(2-hydroxy-2-phenylethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 155173085
(3,3-difluorocyclobutyl)methanamine;(8R)-N-[(2S)-3-[(3,3-difluorocyclobutyl)methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;(2S)-2-hydroxy-3-[[(8R)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid
CID 159662662
(2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid
CID 135289864
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 142408683
(8S)-N-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135302978
(8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 155173172
N-[(1S)-1-cyclobutyl-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308928
(8S)-N-[(2R)-3-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 151280982
(3,3-difluorocyclobutyl)methyl (8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylate
CID 135303044
N-[(1R)-2-hydroxy-1-pyridin-2-ylethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308920

Frequently Asked Questions

What is the IUPAC name of N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 135289854) is N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.
What is the SMILES notation for N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is O=C(NCC1CC(C(O)F)(C(O)F)C1)C1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is UDJGZIJGEBMKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O3/c22-18(30)21(19(23)31)7-12(8-21)9-25-17(29)14-2-6-28(10-20(14)3-4-20)16-13-1-5-24-15(13)26-11-27-16/h1,5,11-12,14,18-19,30-31H,2-4,6-10H2,(H,25,29)(H,24,26,27).
What are the key properties of N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 1.65, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 135289854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).