N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide

C22H22F2N6O2 — CID 127035740

IUPACN-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide
SMILESN[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)c4ccncc4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H22F2N6O2/c23-13-1-2-17(24)15(7-13)20-18(25)8-14(11-32-20)30-9-16-19(10-30)28-29-21(16)27-22(31)12-3-5-26-6-4-12/h1-7,14,18,20H,8-11,25H2,(H2,27,28,29,31)/t14-,18+,20-/m1/s1
InChIKeyBCAOJNODGOSWNT-HEFCMCLBSA-N
MW440.45 g/mol
LogP2.51
Rot. Bonds4

About N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide

N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide (PubChem CID 127035740) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide
PubChem CID127035740
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC NameN-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide
SMILESN[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)c4ccncc4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H22F2N6O2/c23-13-1-2-17(24)15(7-13)20-18(25)8-14(11-32-20)30-9-16-19(10-30)28-29-21(16)27-22(31)12-3-5-26-6-4-12/h1-7,14,18,20H,8-11,25H2,(H2,27,28,29,31)/t14-,18+,20-/m1/s1
InChIKeyBCAOJNODGOSWNT-HEFCMCLBSA-N
XLogP2.51
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide (CID 127035740) is N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide is N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)c4ccncc4)c3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide?
The InChIKey is BCAOJNODGOSWNT-HEFCMCLBSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c23-13-1-2-17(24)15(7-13)20-18(25)8-14(11-32-20)30-9-16-19(10-30)28-29-21(16)27-22(31)12-3-5-26-6-4-12/h1-7,14,18,20H,8-11,25H2,(H2,27,28,29,31)/t14-,18+,20-/m1/s1.
What are the key properties of N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide?
N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 127035740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).