(8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

C23H27FN6O2 — CID 135302889

IUPAC(8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESCc1cc([C@H](O)[C@H](C)NC(=O)[C@H]2CCN(c3ncnc4[nH]ccc34)CC23CC3)ncc1F
InChIInChI=1S/C23H27FN6O2/c1-13-9-18(26-10-17(13)24)19(31)14(2)29-22(32)16-4-8-30(11-23(16)5-6-23)21-15-3-7-25-20(15)27-12-28-21/h3,7,9-10,12,14,16,19,31H,4-6,8,11H2,1-2H3,(H,29,32)(H,25,27,28)/t14-,16+,19+/m0/s1
InChIKeySKRUDGZLWDHZLO-ZSZQSSIHSA-N
MW438.51 g/mol
LogP2.65
Rot. Bonds5

About (8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

(8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135302889) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is (8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135302889
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name(8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESCc1cc([C@H](O)[C@H](C)NC(=O)[C@H]2CCN(c3ncnc4[nH]ccc34)CC23CC3)ncc1F
InChIInChI=1S/C23H27FN6O2/c1-13-9-18(26-10-17(13)24)19(31)14(2)29-22(32)16-4-8-30(11-23(16)5-6-23)21-15-3-7-25-20(15)27-12-28-21/h3,7,9-10,12,14,16,19,31H,4-6,8,11H2,1-2H3,(H,29,32)(H,25,27,28)/t14-,16+,19+/m0/s1
InChIKeySKRUDGZLWDHZLO-ZSZQSSIHSA-N
XLogP2.65
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of (8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 135302889) is (8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.
What is the SMILES notation for (8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for (8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is Cc1cc([C@H](O)[C@H](C)NC(=O)[C@H]2CCN(c3ncnc4[nH]ccc34)CC23CC3)ncc1F.
What is the InChIKey of (8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is SKRUDGZLWDHZLO-ZSZQSSIHSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-13-9-18(26-10-17(13)24)19(31)14(2)29-22(32)16-4-8-30(11-23(16)5-6-23)21-15-3-7-25-20(15)27-12-28-21/h3,7,9-10,12,14,16,19,31H,4-6,8,11H2,1-2H3,(H,29,32)(H,25,27,28)/t14-,16+,19+/m0/s1.
What are the key properties of (8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1R,2S)-1-(5-fluoro-4-methyl-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 135302889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).