(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine

C22H27F2N7 — CID 67977927

IUPAC(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine
SMILESCn1cc(CCN2C[C@H](N3Cc4cn[nH]c4C3)C[C@H](N)C2c2cc(F)ccc2F)cn1
InChIInChI=1S/C22H27F2N7/c1-29-10-14(8-27-29)4-5-30-12-17(31-11-15-9-26-28-21(15)13-31)7-20(25)22(30)18-6-16(23)2-3-19(18)24/h2-3,6,8-10,17,20,22H,4-5,7,11-13,25H2,1H3,(H,26,28)/t17-,20+,22?/m1/s1
InChIKeyLDCZXUMBEQIQKN-QIFHVCNWSA-N
MW427.50 g/mol
LogP2.12
Rot. Bonds5

About (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine

(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine (PubChem CID 67977927) has the molecular formula C22H27F2N7 and a molecular weight of 427.50 g/mol. Its IUPAC name is (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine
PubChem CID67977927
Molecular FormulaC22H27F2N7
Molecular Weight427.50 g/mol
Exact Mass427.23
IUPAC Name(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine
SMILESCn1cc(CCN2C[C@H](N3Cc4cn[nH]c4C3)C[C@H](N)C2c2cc(F)ccc2F)cn1
InChIInChI=1S/C22H27F2N7/c1-29-10-14(8-27-29)4-5-30-12-17(31-11-15-9-26-28-21(15)13-31)7-20(25)22(30)18-6-16(23)2-3-19(18)24/h2-3,6,8-10,17,20,22H,4-5,7,11-13,25H2,1H3,(H,26,28)/t17-,20+,22?/m1/s1
InChIKeyLDCZXUMBEQIQKN-QIFHVCNWSA-N
XLogP2.12
TPSA79.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine?
The IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine (CID 67977927) is (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine.
What is the SMILES notation for (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine?
The canonical SMILES for (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine is Cn1cc(CCN2C[C@H](N3Cc4cn[nH]c4C3)C[C@H](N)C2c2cc(F)ccc2F)cn1.
What is the InChIKey of (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine?
The InChIKey is LDCZXUMBEQIQKN-QIFHVCNWSA-N. The full InChI is InChI=1S/C22H27F2N7/c1-29-10-14(8-27-29)4-5-30-12-17(31-11-15-9-26-28-21(15)13-31)7-20(25)22(30)18-6-16(23)2-3-19(18)24/h2-3,6,8-10,17,20,22H,4-5,7,11-13,25H2,1H3,(H,26,28)/t17-,20+,22?/m1/s1.
What are the key properties of (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine?
(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine has a molecular weight of 427.50 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine is sourced from PubChem (CID 67977927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).