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

C22H25ClFN7O — CID 67066870

IUPAC(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESCn1ncc2c(N3CCC[C@@H](NC(=O)[C@H](Nc4cc(F)cc(Cl)c4)C4CC4)C3)ncnc21
InChIInChI=1S/C22H25ClFN7O/c1-30-20-18(10-27-30)21(26-12-25-20)31-6-2-3-16(11-31)29-22(32)19(13-4-5-13)28-17-8-14(23)7-15(24)9-17/h7-10,12-13,16,19,28H,2-6,11H2,1H3,(H,29,32)/t16-,19-/m1/s1
InChIKeyWIMAHCYQDUFVNZ-VQIMIIECSA-N
MW457.94 g/mol
LogP3.13
Rot. Bonds6

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

(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 67066870) 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)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID67066870
Molecular FormulaC22H25ClFN7O
Molecular Weight457.94 g/mol
Exact Mass457.18
IUPAC Name(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESCn1ncc2c(N3CCC[C@@H](NC(=O)[C@H](Nc4cc(F)cc(Cl)c4)C4CC4)C3)ncnc21
InChIInChI=1S/C22H25ClFN7O/c1-30-20-18(10-27-30)21(26-12-25-20)31-6-2-3-16(11-31)29-22(32)19(13-4-5-13)28-17-8-14(23)7-15(24)9-17/h7-10,12-13,16,19,28H,2-6,11H2,1H3,(H,29,32)/t16-,19-/m1/s1
InChIKeyWIMAHCYQDUFVNZ-VQIMIIECSA-N
XLogP3.13
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67969330
(2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide
CID 118066374
tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate
CID 67066787
1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 43088533
methyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 78920258
2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564697
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 86896160
2-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]ethanol
CID 62357139
1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 86808303
N-(3,5-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide
CID 24624070
4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 106838514
(2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide
CID 26249351

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 67066870) is (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1-methylpyrazolo[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)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is Cn1ncc2c(N3CCC[C@@H](NC(=O)[C@H](Nc4cc(F)cc(Cl)c4)C4CC4)C3)ncnc21.
What is the InChIKey of (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is WIMAHCYQDUFVNZ-VQIMIIECSA-N. The full InChI is InChI=1S/C22H25ClFN7O/c1-30-20-18(10-27-30)21(26-12-25-20)31-6-2-3-16(11-31)29-22(32)19(13-4-5-13)28-17-8-14(23)7-15(24)9-17/h7-10,12-13,16,19,28H,2-6,11H2,1H3,(H,29,32)/t16-,19-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 457.94 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 67066870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).