1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one

About 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 172623394) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name	1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID	172623394
Molecular Formula	C26H29F3N6O2
Molecular Weight	514.55 g/mol
Exact Mass	514.23
IUPAC Name	1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILES	C=CC(=O)N1CCC[C@H]([C@@H](Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)C(F)(F)F)C1
InChI	InChI=1S/C26H29F3N6O2/c1-2-22(36)35-9-3-4-18(15-35)23(26(27,28)29)32-19-7-5-17(6-8-19)21-14-20-24(33-21)30-16-31-25(20)34-10-12-37-13-11-34/h2,5-8,14,16,18,23,32H,1,3-4,9-13,15H2,(H,30,31,33)/t18-,23+/m0/s1
InChIKey	JVQVWYIASMCEMP-FDDCHVKYSA-N
XLogP	4.23
TPSA	86.38 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 172623394) is 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]([C@@H](Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)C(F)(F)F)C1.

What is the InChIKey of 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is JVQVWYIASMCEMP-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-2-22(36)35-9-3-4-18(15-35)23(26(27,28)29)32-19-7-5-17(6-8-19)21-14-20-24(33-21)30-16-31-25(20)34-10-12-37-13-11-34/h2,5-8,14,16,18,23,32H,1,3-4,9-13,15H2,(H,30,31,33)/t18-,23+/m0/s1.

What are the key properties of 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 514.55 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172623394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).