2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

C20H20F2N6O3 — CID 124564746

IUPAC2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(CNc1cccc2c1OC(F)(F)O2)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H20F2N6O3/c21-20(22)30-15-5-1-4-14(17(15)31-20)24-9-16(29)27-12-3-2-8-28(10-12)19-13-6-7-23-18(13)25-11-26-19/h1,4-7,11-12,24H,2-3,8-10H2,(H,27,29)(H,23,25,26)/t12-/m1/s1
InChIKeyBGUBUWHIMHHMKH-GFCCVEGCSA-N
MW430.42 g/mol
LogP2.48
Rot. Bonds5

About 2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 124564746) has the molecular formula C20H20F2N6O3 and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID124564746
Molecular FormulaC20H20F2N6O3
Molecular Weight430.42 g/mol
Exact Mass430.16
IUPAC Name2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(CNc1cccc2c1OC(F)(F)O2)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H20F2N6O3/c21-20(22)30-15-5-1-4-14(17(15)31-20)24-9-16(29)27-12-3-2-8-28(10-12)19-13-6-7-23-18(13)25-11-26-19/h1,4-7,11-12,24H,2-3,8-10H2,(H,27,29)(H,23,25,26)/t12-/m1/s1
InChIKeyBGUBUWHIMHHMKH-GFCCVEGCSA-N
XLogP2.48
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51000928
2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564702
2-(7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-2-ylamino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 123895017
2-(5-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001249
2-(3,5-difluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001507
N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 124564664
2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001508
N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(3-sulfamoylanilino)acetamide
CID 124564707
2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564697
1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 160559795
1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one
CID 157444096
(2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide
CID 67067008

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 124564746) is 2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is O=C(CNc1cccc2c1OC(F)(F)O2)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is BGUBUWHIMHHMKH-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20F2N6O3/c21-20(22)30-15-5-1-4-14(17(15)31-20)24-9-16(29)27-12-3-2-8-28(10-12)19-13-6-7-23-18(13)25-11-26-19/h1,4-7,11-12,24H,2-3,8-10H2,(H,27,29)(H,23,25,26)/t12-/m1/s1.
What are the key properties of 2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 430.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 124564746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).