4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide

C20H30FN5O2 — CID 67043244

IUPAC4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide
SMILESCN(c1c(F)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@@H]1CCNC1
InChIInChI=1S/C20H30FN5O2/c1-25(14-3-4-22-10-14)19-15(21)17(24-26(19)2)18(27)23-16-12-5-11-6-13(16)9-20(28,7-11)8-12/h11-14,16,22,28H,3-10H2,1-2H3,(H,23,27)/t11?,12?,13?,14-,16?,20?/m1/s1
InChIKeyAUIBFCRKTLGNTB-MJTXZUSPSA-N
MW391.49 g/mol
LogP1.03
Rot. Bonds4

About 4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide

4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide (PubChem CID 67043244) has the molecular formula C20H30FN5O2 and a molecular weight of 391.49 g/mol. Its IUPAC name is 4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide
PubChem CID67043244
Molecular FormulaC20H30FN5O2
Molecular Weight391.49 g/mol
Exact Mass391.24
IUPAC Name4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide
SMILESCN(c1c(F)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@@H]1CCNC1
InChIInChI=1S/C20H30FN5O2/c1-25(14-3-4-22-10-14)19-15(21)17(24-26(19)2)18(27)23-16-12-5-11-6-13(16)9-20(28,7-11)8-12/h11-14,16,22,28H,3-10H2,1-2H3,(H,23,27)/t11?,12?,13?,14-,16?,20?/m1/s1
InChIKeyAUIBFCRKTLGNTB-MJTXZUSPSA-N
XLogP1.03
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide?
The IUPAC name of 4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide (CID 67043244) is 4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide?
The canonical SMILES for 4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide is CN(c1c(F)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@@H]1CCNC1.
What is the InChIKey of 4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide?
The InChIKey is AUIBFCRKTLGNTB-MJTXZUSPSA-N. The full InChI is InChI=1S/C20H30FN5O2/c1-25(14-3-4-22-10-14)19-15(21)17(24-26(19)2)18(27)23-16-12-5-11-6-13(16)9-20(28,7-11)8-12/h11-14,16,22,28H,3-10H2,1-2H3,(H,23,27)/t11?,12?,13?,14-,16?,20?/m1/s1.
What are the key properties of 4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide?
4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide has a molecular weight of 391.49 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 67043244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).