1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one

C21H25F4N7O2 — CID 167133836

IUPAC1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](F)[C@@H](Oc2nc(CNc3cnn(CC(F)F)c3)nc3c2C(C)(F)CN3)C1
InChIInChI=1S/C21H25F4N7O2/c1-3-17(33)31-5-4-13(22)14(9-31)34-20-18-19(27-11-21(18,2)25)29-16(30-20)7-26-12-6-28-32(8-12)10-15(23)24/h3,6,8,13-15,26H,1,4-5,7,9-11H2,2H3,(H,27,29,30)/t13-,14+,21?/m1/s1
InChIKeyRWZLAYUUZSMJQP-LOPBJPMSSA-N
MW483.47 g/mol
LogP2.66
Rot. Bonds8

About 1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one

1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (PubChem CID 167133836) has the molecular formula C21H25F4N7O2 and a molecular weight of 483.47 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
PubChem CID167133836
Molecular FormulaC21H25F4N7O2
Molecular Weight483.47 g/mol
Exact Mass483.20
IUPAC Name1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](F)[C@@H](Oc2nc(CNc3cnn(CC(F)F)c3)nc3c2C(C)(F)CN3)C1
InChIInChI=1S/C21H25F4N7O2/c1-3-17(33)31-5-4-13(22)14(9-31)34-20-18-19(27-11-21(18,2)25)29-16(30-20)7-26-12-6-28-32(8-12)10-15(23)24/h3,6,8,13-15,26H,1,4-5,7,9-11H2,2H3,(H,27,29,30)/t13-,14+,21?/m1/s1
InChIKeyRWZLAYUUZSMJQP-LOPBJPMSSA-N
XLogP2.66
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (CID 167133836) is 1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](F)[C@@H](Oc2nc(CNc3cnn(CC(F)F)c3)nc3c2C(C)(F)CN3)C1.
What is the InChIKey of 1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
The InChIKey is RWZLAYUUZSMJQP-LOPBJPMSSA-N. The full InChI is InChI=1S/C21H25F4N7O2/c1-3-17(33)31-5-4-13(22)14(9-31)34-20-18-19(27-11-21(18,2)25)29-16(30-20)7-26-12-6-28-32(8-12)10-15(23)24/h3,6,8,13-15,26H,1,4-5,7,9-11H2,2H3,(H,27,29,30)/t13-,14+,21?/m1/s1.
What are the key properties of 1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?
1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one has a molecular weight of 483.47 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-[[2-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]-5-fluoro-5-methyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167133836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).