1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C18H20F2N8O — CID 155166055

IUPAC1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2nc(Nc3cnn(C(F)F)c3)nc3[nH]ccc23)C1
InChIInChI=1S/C18H20F2N8O/c1-2-14(29)27-7-3-4-11(9-27)23-16-13-5-6-21-15(13)25-18(26-16)24-12-8-22-28(10-12)17(19)20/h2,5-6,8,10-11,17H,1,3-4,7,9H2,(H3,21,23,24,25,26)
InChIKeyNDWBUHNJHOUAIV-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.88
Rot. Bonds6

About 1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155166055) has the molecular formula C18H20F2N8O and a molecular weight of 402.41 g/mol. Its IUPAC name is 1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID155166055
Molecular FormulaC18H20F2N8O
Molecular Weight402.41 g/mol
Exact Mass402.17
IUPAC Name1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2nc(Nc3cnn(C(F)F)c3)nc3[nH]ccc23)C1
InChIInChI=1S/C18H20F2N8O/c1-2-14(29)27-7-3-4-11(9-27)23-16-13-5-6-21-15(13)25-18(26-16)24-12-8-22-28(10-12)17(19)20/h2,5-6,8,10-11,17H,1,3-4,7,9H2,(H3,21,23,24,25,26)
InChIKeyNDWBUHNJHOUAIV-UHFFFAOYSA-N
XLogP2.88
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 155166055) is 1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2nc(Nc3cnn(C(F)F)c3)nc3[nH]ccc23)C1.
What is the InChIKey of 1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NDWBUHNJHOUAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N8O/c1-2-14(29)27-7-3-4-11(9-27)23-16-13-5-6-21-15(13)25-18(26-16)24-12-8-22-28(10-12)17(19)20/h2,5-6,8,10-11,17H,1,3-4,7,9H2,(H3,21,23,24,25,26).
What are the key properties of 1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 402.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155166055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).