(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

C22H25ClFN7O — CID 67066723

IUPAC(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESC[C@H]1CCN(c2ncnc3[nH]ncc23)C[C@@H]1NC(=O)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1
InChIInChI=1S/C22H25ClFN7O/c1-12-4-5-31(21-17-9-27-30-20(17)25-11-26-21)10-18(12)29-22(32)19(13-2-3-13)28-16-7-14(23)6-15(24)8-16/h6-9,11-13,18-19,28H,2-5,10H2,1H3,(H,29,32)(H,25,26,27,30)/t12-,18-,19+/m0/s1
InChIKeyMWENGIVYZOIJBC-YXKWSERDSA-N
MW457.94 g/mol
LogP3.37
Rot. Bonds6

About (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 67066723) has the molecular formula C22H25ClFN7O and a molecular weight of 457.94 g/mol. Its IUPAC name is (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID67066723
Molecular FormulaC22H25ClFN7O
Molecular Weight457.94 g/mol
Exact Mass457.18
IUPAC Name(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESC[C@H]1CCN(c2ncnc3[nH]ncc23)C[C@@H]1NC(=O)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1
InChIInChI=1S/C22H25ClFN7O/c1-12-4-5-31(21-17-9-27-30-20(17)25-11-26-21)10-18(12)29-22(32)19(13-2-3-13)28-16-7-14(23)6-15(24)8-16/h6-9,11-13,18-19,28H,2-5,10H2,1H3,(H,29,32)(H,25,26,27,30)/t12-,18-,19+/m0/s1
InChIKeyMWENGIVYZOIJBC-YXKWSERDSA-N
XLogP3.37
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 67066723) is (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is C[C@H]1CCN(c2ncnc3[nH]ncc23)C[C@@H]1NC(=O)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1.
What is the InChIKey of (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is MWENGIVYZOIJBC-YXKWSERDSA-N. The full InChI is InChI=1S/C22H25ClFN7O/c1-12-4-5-31(21-17-9-27-30-20(17)25-11-26-21)10-18(12)29-22(32)19(13-2-3-13)28-16-7-14(23)6-15(24)8-16/h6-9,11-13,18-19,28H,2-5,10H2,1H3,(H,29,32)(H,25,26,27,30)/t12-,18-,19+/m0/s1.
What are the key properties of (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 457.94 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 67066723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).