(6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine

C24H28F3N7O — CID 171902387

IUPAC(6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine
SMILESC[C@H]1COCCN1c1ccc2c(-c3nc(N[C@H]4CCC5(CC5)NC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C24H28F3N7O/c1-14-13-35-9-8-34(14)19-3-2-16-17(11-28-21(16)32-19)20-18(24(25,26)27)12-29-22(33-20)31-15-4-5-23(6-7-23)30-10-15/h2-3,11-12,14-15,30H,4-10,13H2,1H3,(H,28,32)(H,29,31,33)/t14-,15-/m0/s1
InChIKeyRVTISDYQDAFHQV-GJZGRUSLSA-N
MW487.53 g/mol
LogP3.96
Rot. Bonds4

About (6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine

(6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine (PubChem CID 171902387) has the molecular formula C24H28F3N7O and a molecular weight of 487.53 g/mol. Its IUPAC name is (6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine.

Molecular Properties

Compound Name(6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine
PubChem CID171902387
Molecular FormulaC24H28F3N7O
Molecular Weight487.53 g/mol
Exact Mass487.23
IUPAC Name(6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine
SMILESC[C@H]1COCCN1c1ccc2c(-c3nc(N[C@H]4CCC5(CC5)NC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C24H28F3N7O/c1-14-13-35-9-8-34(14)19-3-2-16-17(11-28-21(16)32-19)20-18(24(25,26)27)12-29-22(33-20)31-15-4-5-23(6-7-23)30-10-15/h2-3,11-12,14-15,30H,4-10,13H2,1H3,(H,28,32)(H,29,31,33)/t14-,15-/m0/s1
InChIKeyRVTISDYQDAFHQV-GJZGRUSLSA-N
XLogP3.96
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine?
The IUPAC name of (6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine (CID 171902387) is (6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine.
What is the SMILES notation for (6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine?
The canonical SMILES for (6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine is C[C@H]1COCCN1c1ccc2c(-c3nc(N[C@H]4CCC5(CC5)NC4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of (6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine?
The InChIKey is RVTISDYQDAFHQV-GJZGRUSLSA-N. The full InChI is InChI=1S/C24H28F3N7O/c1-14-13-35-9-8-34(14)19-3-2-16-17(11-28-21(16)32-19)20-18(24(25,26)27)12-29-22(33-20)31-15-4-5-23(6-7-23)30-10-15/h2-3,11-12,14-15,30H,4-10,13H2,1H3,(H,28,32)(H,29,31,33)/t14-,15-/m0/s1.
What are the key properties of (6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine?
(6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine has a molecular weight of 487.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-4-azaspiro[2.5]octan-6-amine is sourced from PubChem (CID 171902387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).