N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide

C24H20F3N5O3 — CID 70817662

IUPACN-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESC[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cncnc21
InChIInChI=1S/C24H20F3N5O3/c1-14(12-33)32-11-20(19-10-29-13-30-23(19)32)22(35)16-7-18(9-28-8-16)31-21(34)6-15-3-2-4-17(5-15)24(25,26)27/h2-5,7-11,13-14,33H,6,12H2,1H3,(H,31,34)/t14-/m0/s1
InChIKeyBFVJTYRWENOYGB-AWEZNQCLSA-N
MW483.45 g/mol
LogP3.81
Rot. Bonds7

About N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 70817662) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID70817662
Molecular FormulaC24H20F3N5O3
Molecular Weight483.45 g/mol
Exact Mass483.15
IUPAC NameN-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESC[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cncnc21
InChIInChI=1S/C24H20F3N5O3/c1-14(12-33)32-11-20(19-10-29-13-30-23(19)32)22(35)16-7-18(9-28-8-16)31-21(34)6-15-3-2-4-17(5-15)24(25,26)27/h2-5,7-11,13-14,33H,6,12H2,1H3,(H,31,34)/t14-/m0/s1
InChIKeyBFVJTYRWENOYGB-AWEZNQCLSA-N
XLogP3.81
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 70817662) is N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide is C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cncnc21.
What is the InChIKey of N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BFVJTYRWENOYGB-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20F3N5O3/c1-14(12-33)32-11-20(19-10-29-13-30-23(19)32)22(35)16-7-18(9-28-8-16)31-21(34)6-15-3-2-4-17(5-15)24(25,26)27/h2-5,7-11,13-14,33H,6,12H2,1H3,(H,31,34)/t14-/m0/s1.
What are the key properties of N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 483.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 70817662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).