3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide

C23H30N8O3 — CID 118114726

IUPAC3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN(C)C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4(C(N)=O)CC4)cc3)n2)C1
InChIInChI=1S/C23H30N8O3/c1-30(2)22(34)28-16-4-3-11-31(13-16)17-12-26-18(19(24)32)20(29-17)27-15-7-5-14(6-8-15)23(9-10-23)21(25)33/h5-8,12,16H,3-4,9-11,13H2,1-2H3,(H2,24,32)(H2,25,33)(H,27,29)(H,28,34)/t16-/m1/s1
InChIKeyBVAAFYRYVXTSGN-MRXNPFEDSA-N
MW466.55 g/mol
LogP1.08
Rot. Bonds7

About 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118114726) has the molecular formula C23H30N8O3 and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID118114726
Molecular FormulaC23H30N8O3
Molecular Weight466.55 g/mol
Exact Mass466.24
IUPAC Name3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN(C)C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4(C(N)=O)CC4)cc3)n2)C1
InChIInChI=1S/C23H30N8O3/c1-30(2)22(34)28-16-4-3-11-31(13-16)17-12-26-18(19(24)32)20(29-17)27-15-7-5-14(6-8-15)23(9-10-23)21(25)33/h5-8,12,16H,3-4,9-11,13H2,1-2H3,(H2,24,32)(H2,25,33)(H,27,29)(H,28,34)/t16-/m1/s1
InChIKeyBVAAFYRYVXTSGN-MRXNPFEDSA-N
XLogP1.08
TPSA159.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (CID 118114726) is 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is CN(C)C(=O)N[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4(C(N)=O)CC4)cc3)n2)C1.
What is the InChIKey of 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is BVAAFYRYVXTSGN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H30N8O3/c1-30(2)22(34)28-16-4-3-11-31(13-16)17-12-26-18(19(24)32)20(29-17)27-15-7-5-14(6-8-15)23(9-10-23)21(25)33/h5-8,12,16H,3-4,9-11,13H2,1-2H3,(H2,24,32)(H2,25,33)(H,27,29)(H,28,34)/t16-/m1/s1.
What are the key properties of 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 1.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118114726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).