(2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one

C23H28F3N7O2 — CID 71084806

IUPAC(2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)N1CCC(CNc2ncc(N(C)C)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C23H28F3N7O2/c1-13(34)21(35)33-6-4-14(5-7-33)9-29-22-30-12-18(32(2)3)19(31-22)17-11-28-20-16(17)8-15(10-27-20)23(24,25)26/h8,10-14,34H,4-7,9H2,1-3H3,(H,27,28)(H,29,30,31)/t13-/m0/s1
InChIKeyRWZAORFXVKMGOC-ZDUSSCGKSA-N
MW491.52 g/mol
LogP3.14
Rot. Bonds6

About (2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 71084806) has the molecular formula C23H28F3N7O2 and a molecular weight of 491.52 g/mol. Its IUPAC name is (2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID71084806
Molecular FormulaC23H28F3N7O2
Molecular Weight491.52 g/mol
Exact Mass491.23
IUPAC Name(2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)N1CCC(CNc2ncc(N(C)C)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C23H28F3N7O2/c1-13(34)21(35)33-6-4-14(5-7-33)9-29-22-30-12-18(32(2)3)19(31-22)17-11-28-20-16(17)8-15(10-27-20)23(24,25)26/h8,10-14,34H,4-7,9H2,1-3H3,(H,27,28)(H,29,30,31)/t13-/m0/s1
InChIKeyRWZAORFXVKMGOC-ZDUSSCGKSA-N
XLogP3.14
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 71084806) is (2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one is C[C@H](O)C(=O)N1CCC(CNc2ncc(N(C)C)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.
What is the InChIKey of (2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is RWZAORFXVKMGOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H28F3N7O2/c1-13(34)21(35)33-6-4-14(5-7-33)9-29-22-30-12-18(32(2)3)19(31-22)17-11-28-20-16(17)8-15(10-27-20)23(24,25)26/h8,10-14,34H,4-7,9H2,1-3H3,(H,27,28)(H,29,30,31)/t13-/m0/s1.
What are the key properties of (2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one?
(2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 491.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 71084806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).