N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C19H22ClF2N7O2 — CID 118288824

IUPACN-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cnn([C@H]3CCN(C4COC4)CC3(F)F)c2Cl)nc2[nH]ccc12
InChIInChI=1S/C19H22ClF2N7O2/c1-2-31-17-12-3-5-23-16(12)26-18(27-17)25-13-7-24-29(15(13)20)14-4-6-28(10-19(14,21)22)11-8-30-9-11/h3,5,7,11,14H,2,4,6,8-10H2,1H3,(H2,23,25,26,27)/t14-/m0/s1
InChIKeyRGLFLHRKZUNPAL-AWEZNQCLSA-N
MW453.88 g/mol
LogP3.23
Rot. Bonds6

About N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 118288824) has the molecular formula C19H22ClF2N7O2 and a molecular weight of 453.88 g/mol. Its IUPAC name is N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID118288824
Molecular FormulaC19H22ClF2N7O2
Molecular Weight453.88 g/mol
Exact Mass453.15
IUPAC NameN-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cnn([C@H]3CCN(C4COC4)CC3(F)F)c2Cl)nc2[nH]ccc12
InChIInChI=1S/C19H22ClF2N7O2/c1-2-31-17-12-3-5-23-16(12)26-18(27-17)25-13-7-24-29(15(13)20)14-4-6-28(10-19(14,21)22)11-8-30-9-11/h3,5,7,11,14H,2,4,6,8-10H2,1H3,(H2,23,25,26,27)/t14-/m0/s1
InChIKeyRGLFLHRKZUNPAL-AWEZNQCLSA-N
XLogP3.23
TPSA93.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 118288824) is N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CCOc1nc(Nc2cnn([C@H]3CCN(C4COC4)CC3(F)F)c2Cl)nc2[nH]ccc12.
What is the InChIKey of N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is RGLFLHRKZUNPAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22ClF2N7O2/c1-2-31-17-12-3-5-23-16(12)26-18(27-17)25-13-7-24-29(15(13)20)14-4-6-28(10-19(14,21)22)11-8-30-9-11/h3,5,7,11,14H,2,4,6,8-10H2,1H3,(H2,23,25,26,27)/t14-/m0/s1.
What are the key properties of N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 453.88 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 118288824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).