N-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C25H27FN6O2 — CID 11994444

IUPACN-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)[C@H](F)c3ccccc3)C4)cc2)CC1
InChIInChI=1S/C25H27FN6O2/c1-30-11-13-31(14-12-30)19-9-7-18(8-10-19)24(33)27-23-20-15-32(16-21(20)28-29-23)25(34)22(26)17-5-3-2-4-6-17/h2-10,22H,11-16H2,1H3,(H2,27,28,29,33)/t22-/m1/s1
InChIKeyNYMXQEKCEGCXNT-JOCHJYFZSA-N
MW462.53 g/mol
LogP2.97
Rot. Bonds5

About N-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 11994444) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID11994444
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC NameN-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)[C@H](F)c3ccccc3)C4)cc2)CC1
InChIInChI=1S/C25H27FN6O2/c1-30-11-13-31(14-12-30)19-9-7-18(8-10-19)24(33)27-23-20-15-32(16-21(20)28-29-23)25(34)22(26)17-5-3-2-4-6-17/h2-10,22H,11-16H2,1H3,(H2,27,28,29,33)/t22-/m1/s1
InChIKeyNYMXQEKCEGCXNT-JOCHJYFZSA-N
XLogP2.97
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 11994444) is N-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)[C@H](F)c3ccccc3)C4)cc2)CC1.
What is the InChIKey of N-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is NYMXQEKCEGCXNT-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-30-11-13-31(14-12-30)19-9-7-18(8-10-19)24(33)27-23-20-15-32(16-21(20)28-29-23)25(34)22(26)17-5-3-2-4-6-17/h2-10,22H,11-16H2,1H3,(H2,27,28,29,33)/t22-/m1/s1.
What are the key properties of N-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 462.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-2-fluoro-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 11994444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).